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 = Wed May 31 17:09:07 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 4 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 13 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=1872 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.041666666666667 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.16666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 4.1666666667e-02 -0.0000000000e+00 -1.6666666667e-01 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=3.828996e+01 pxpb=0.000000e+00 pypb=5.866269e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 581 need remove atom 584 need remove atom 613 need remove atom 617 need remove atom 620 need remove atom 628 need remove atom 649 need remove atom 653 need remove atom 656 need remove atom 664 need remove atom 685 need remove atom 689 need remove atom 692 need remove atom 700 need remove atom 721 need remove atom 725 need remove atom 728 need remove atom 736 need remove atom 757 need remove atom 761 need remove atom 764 need remove atom 772 need remove atom 793 need remove atom 797 need remove atom 800 need remove atom 808 need remove atom 1077 need remove atom 1106 need remove atom 1113 need remove atom 1142 need remove atom 1149 need remove atom 1178 need remove atom 1185 need remove atom 1214 need remove atom 1221 need remove atom 1250 need remove atom 1257 need remove atom 1286 need remove atom 1293 [I] need removenum=39 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2520138826e-01 1.0085412990e-01 -3.5342404343e-01 dub= -3.4115082520e-01 1.0085657908e-01 3.6027890143e-01 duc= 3.2520229550e-01 -1.0219807566e-01 -3.5342517281e-01 [I] overall tilt ux= -6.6635221346e-01 2.4491790703e-06 7.1370294486e-01 uy= 9.0724489543e-07 -2.0305220556e-01 -1.1293822484e-06 [I] storedr[0]= -3.3079083587e-02 -6.5340156196e-04 -5.4788150306e-02 [I] originally 1872 atoms [I] insert 0 atoms [I] now 1872 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1872 atoms [I] remove 39 atoms [I] now 1833 atoms [I] NP=1833 n=1833 [I] ASSIGN finalcnfile = dipole_1.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 17:09:07 2023 CPU time spent: 0.157618 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 17:13:02 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 16 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=2880 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.033333333333333 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.16666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.3333333333e-02 -0.0000000000e+00 -1.6666666667e-01 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=4.786244e+01 pxpb=0.000000e+00 pypb=7.220023e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1298 need remove atom 1317 need remove atom 1320 need remove atom 1334 need remove atom 1343 need remove atom 1345 need remove atom 1353 need remove atom 1356 need remove atom 1364 need remove atom 1370 need remove atom 1379 need remove atom 1381 need remove atom 1389 need remove atom 1392 need remove atom 1400 need remove atom 1406 need remove atom 1415 need remove atom 1417 need remove atom 1425 need remove atom 1428 need remove atom 1436 need remove atom 1442 need remove atom 1451 need remove atom 1453 need remove atom 1461 need remove atom 1464 need remove atom 1472 need remove atom 1478 need remove atom 1487 need remove atom 1489 need remove atom 1497 need remove atom 1500 need remove atom 1508 need remove atom 1514 need remove atom 1523 need remove atom 1525 need remove atom 1533 need remove atom 1536 need remove atom 1544 need remove atom 1550 need remove atom 1559 need remove atom 1561 need remove atom 1569 need remove atom 1572 need remove atom 1580 need remove atom 1595 need remove atom 1597 need remove atom 1616 [I] need removenum=48 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2395054366e-01 1.0128763616e-01 -3.5104011524e-01 dub= -3.3977206363e-01 1.0128993760e-01 3.5754253655e-01 duc= 3.2395146243e-01 -1.0260031086e-01 -3.5104124097e-01 [I] overall tilt ux= -6.6372260729e-01 2.3014472686e-06 7.0858265179e-01 uy= 9.1876542446e-07 -2.0388794702e-01 -1.1257295488e-06 [I] storedr[0]= -2.8526095360e-02 -6.5701549455e-04 -5.0254258298e-02 [I] originally 2880 atoms [I] insert 0 atoms [I] now 2880 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2880 atoms [I] remove 48 atoms [I] now 2832 atoms [I] NP=2832 n=2832 [I] ASSIGN finalcnfile = dipole_1.3.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.3.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.3.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 17:13:02 2023 CPU time spent: 0.244310 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 17:17:33 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 16 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=5760 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.033333333333333 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.083333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 3.3333333333e-02 -0.0000000000e+00 -8.3333333333e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=4.786244e+01 pxpb=0.000000e+00 pypb=7.220023e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 2594 need remove atom 2613 need remove atom 2616 need remove atom 2630 need remove atom 2649 need remove atom 2652 need remove atom 2666 need remove atom 2675 need remove atom 2677 need remove atom 2685 need remove atom 2688 need remove atom 2696 need remove atom 2702 need remove atom 2711 need remove atom 2713 need remove atom 2721 need remove atom 2724 need remove atom 2732 need remove atom 2738 need remove atom 2747 need remove atom 2749 need remove atom 2757 need remove atom 2760 need remove atom 2768 need remove atom 2774 need remove atom 2783 need remove atom 2785 need remove atom 2793 need remove atom 2796 need remove atom 2804 need remove atom 2810 need remove atom 2819 need remove atom 2821 need remove atom 2829 need remove atom 2832 need remove atom 2840 need remove atom 2846 need remove atom 2855 need remove atom 2857 need remove atom 2865 need remove atom 2868 need remove atom 2876 need remove atom 2882 need remove atom 2891 need remove atom 2893 need remove atom 2901 need remove atom 2904 need remove atom 2912 need remove atom 2918 need remove atom 2927 need remove atom 2929 need remove atom 2937 need remove atom 2940 need remove atom 2948 need remove atom 2954 need remove atom 2963 need remove atom 2965 need remove atom 2973 need remove atom 2976 need remove atom 2984 need remove atom 2990 need remove atom 2999 need remove atom 3001 need remove atom 3009 need remove atom 3012 need remove atom 3020 need remove atom 3026 need remove atom 3035 need remove atom 3037 need remove atom 3045 need remove atom 3048 need remove atom 3056 need remove atom 3062 need remove atom 3071 need remove atom 3073 need remove atom 3081 need remove atom 3084 need remove atom 3092 need remove atom 3098 need remove atom 3107 need remove atom 3109 need remove atom 3117 need remove atom 3120 need remove atom 3128 need remove atom 3134 need remove atom 3143 need remove atom 3145 need remove atom 3153 need remove atom 3156 need remove atom 3164 need remove atom 3179 need remove atom 3181 need remove atom 3200 need remove atom 3215 need remove atom 3217 need remove atom 3236 [I] need removenum=96 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2395054366e-01 1.0128763616e-01 -3.5104011524e-01 dub= -3.3977206363e-01 1.0128993760e-01 3.5754253655e-01 duc= 3.2395146243e-01 -1.0260031086e-01 -3.5104124097e-01 [I] overall tilt ux= -6.6372260729e-01 2.3014472686e-06 7.0858265179e-01 uy= 9.1876542446e-07 -2.0388794702e-01 -1.1257295488e-06 [I] storedr[0]= -2.8526095360e-02 -6.5701549455e-04 -5.0254258298e-02 [I] originally 5760 atoms [I] insert 0 atoms [I] now 5760 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 5760 atoms [I] remove 96 atoms [I] now 5664 atoms [I] NP=5664 n=5664 [I] ASSIGN finalcnfile = dipole_1.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 17:17:34 2023 CPU time spent: 0.483338 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 17:23:51 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 19 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=8208 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.027777777777778 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.083333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.7777777778e-02 -0.0000000000e+00 -8.3333333333e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=5.743493e+01 pxpb=0.000000e+00 pypb=8.573778e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3097 need remove atom 3101 need remove atom 3104 need remove atom 3112 need remove atom 3133 need remove atom 3137 need remove atom 3140 need remove atom 3148 need remove atom 3169 need remove atom 3173 need remove atom 3176 need remove atom 3184 need remove atom 3205 need remove atom 3209 need remove atom 3212 need remove atom 3220 need remove atom 3241 need remove atom 3245 need remove atom 3248 need remove atom 3256 need remove atom 3277 need remove atom 3281 need remove atom 3284 need remove atom 3292 need remove atom 3313 need remove atom 3317 need remove atom 3320 need remove atom 3328 need remove atom 3349 need remove atom 3353 need remove atom 3356 need remove atom 3364 need remove atom 3385 need remove atom 3389 need remove atom 3392 need remove atom 3400 need remove atom 3421 need remove atom 3425 need remove atom 3428 need remove atom 3436 need remove atom 3457 need remove atom 3461 need remove atom 3464 need remove atom 3472 need remove atom 3493 need remove atom 3497 need remove atom 3500 need remove atom 3508 need remove atom 3529 need remove atom 3533 need remove atom 3536 need remove atom 3544 need remove atom 3565 need remove atom 3569 need remove atom 3572 need remove atom 3580 need remove atom 3601 need remove atom 3605 need remove atom 3608 need remove atom 3616 need remove atom 3637 need remove atom 3641 need remove atom 3644 need remove atom 3652 need remove atom 3673 need remove atom 3677 need remove atom 3680 need remove atom 3688 need remove atom 3709 need remove atom 3713 need remove atom 3716 need remove atom 3724 need remove atom 3745 need remove atom 3760 need remove atom 3781 need remove atom 3796 need remove atom 4490 need remove atom 4497 need remove atom 4526 need remove atom 4533 need remove atom 4562 need remove atom 4569 need remove atom 4598 need remove atom 4605 need remove atom 4634 need remove atom 4641 need remove atom 4670 need remove atom 4677 need remove atom 4706 need remove atom 4713 need remove atom 4742 need remove atom 4749 need remove atom 4778 need remove atom 4785 need remove atom 4814 need remove atom 4821 need remove atom 4850 need remove atom 4857 need remove atom 4886 need remove atom 4893 need remove atom 4922 need remove atom 4929 need remove atom 4958 need remove atom 4965 need remove atom 4994 need remove atom 5001 need remove atom 5030 need remove atom 5037 need remove atom 5066 need remove atom 5073 need remove atom 5102 need remove atom 5109 need remove atom 5138 need remove atom 5174 [I] need removenum=114 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2309433394e-01 1.0158020443e-01 -3.4942235156e-01 dub= -3.3882452896e-01 1.0158240209e-01 3.5568461798e-01 duc= 3.2309526032e-01 -1.0287171978e-01 -3.4942347457e-01 [I] overall tilt ux= -6.6191886290e-01 2.1976621853e-06 7.0510696954e-01 uy= 9.2638432753e-07 -2.0445192421e-01 -1.1230104342e-06 [I] storedr[0]= -2.5024452473e-02 -6.5249313359e-04 -4.4981223538e-02 [I] originally 8208 atoms [I] insert 0 atoms [I] now 8208 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 8208 atoms [I] remove 114 atoms [I] now 8094 atoms [I] NP=8094 n=8094 [I] ASSIGN finalcnfile = dipole_1.6.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.6.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.6.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 17:23:51 2023 CPU time spent: 0.692489 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 17:37:35 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 22 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=11088 [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) = 0.023809523809524 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.083333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [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= 2.3809523810e-02 -0.0000000000e+00 -8.3333333333e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=6.700742e+01 pxpb=0.000000e+00 pypb=9.927532e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 5186 need remove atom 5195 need remove atom 5197 need remove atom 5205 need remove atom 5208 need remove atom 5216 need remove atom 5222 need remove atom 5231 need remove atom 5233 need remove atom 5241 need remove atom 5244 need remove atom 5252 need remove atom 5258 need remove atom 5267 need remove atom 5269 need remove atom 5277 need remove atom 5280 need remove atom 5288 need remove atom 5294 need remove atom 5303 need remove atom 5305 need remove atom 5313 need remove atom 5316 need remove atom 5324 need remove atom 5330 need remove atom 5339 need remove atom 5341 need remove atom 5349 need remove atom 5352 need remove atom 5360 need remove atom 5366 need remove atom 5375 need remove atom 5377 need remove atom 5385 need remove atom 5388 need remove atom 5396 need remove atom 5402 need remove atom 5411 need remove atom 5413 need remove atom 5421 need remove atom 5424 need remove atom 5432 need remove atom 5438 need remove atom 5447 need remove atom 5449 need remove atom 5457 need remove atom 5460 need remove atom 5468 need remove atom 5474 need remove atom 5483 need remove atom 5485 need remove atom 5493 need remove atom 5496 need remove atom 5504 need remove atom 5510 need remove atom 5519 need remove atom 5521 need remove atom 5529 need remove atom 5532 need remove atom 5540 need remove atom 5546 need remove atom 5555 need remove atom 5557 need remove atom 5565 need remove atom 5568 need remove atom 5576 need remove atom 5582 need remove atom 5591 need remove atom 5593 need remove atom 5601 need remove atom 5604 need remove atom 5612 need remove atom 5618 need remove atom 5627 need remove atom 5629 need remove atom 5637 need remove atom 5640 need remove atom 5648 need remove atom 5654 need remove atom 5663 need remove atom 5665 need remove atom 5673 need remove atom 5676 need remove atom 5684 need remove atom 5690 need remove atom 5699 need remove atom 5701 need remove atom 5709 need remove atom 5712 need remove atom 5720 need remove atom 5726 need remove atom 5735 need remove atom 5737 need remove atom 5745 need remove atom 5748 need remove atom 5756 need remove atom 5762 need remove atom 5771 need remove atom 5773 need remove atom 5781 need remove atom 5784 need remove atom 5792 need remove atom 5798 need remove atom 5807 need remove atom 5809 need remove atom 5817 need remove atom 5820 need remove atom 5828 need remove atom 5834 need remove atom 5843 need remove atom 5845 need remove atom 5853 need remove atom 5856 need remove atom 5864 need remove atom 5870 need remove atom 5879 need remove atom 5881 need remove atom 5889 need remove atom 5892 need remove atom 5900 need remove atom 5906 need remove atom 5915 need remove atom 5917 need remove atom 5925 need remove atom 5928 need remove atom 5936 need remove atom 5942 need remove atom 5951 need remove atom 5953 need remove atom 5961 need remove atom 5964 need remove atom 5972 [I] need removenum=132 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2247149142e-01 1.0179088368e-01 -3.4825256795e-01 dub= -3.3813337759e-01 1.0179300455e-01 3.5434071978e-01 duc= 3.2247242321e-01 -1.0306713124e-01 -3.4825368888e-01 [I] overall tilt ux= -6.6060486901e-01 2.1208693839e-06 7.0259328774e-01 uy= 9.3178991284e-07 -2.0485801492e-01 -1.1209244316e-06 [I] storedr[0]= -2.2418230286e-02 -6.4660721683e-04 -4.0194880132e-02 [I] originally 11088 atoms [I] insert 0 atoms [I] now 11088 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 11088 atoms [I] remove 132 atoms [I] now 10956 atoms [I] NP=10956 n=10956 [I] ASSIGN finalcnfile = dipole_1.9.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.9.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.9.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed May 31 17:37:36 2023 CPU time spent: 0.932492 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 17:48:05 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 29 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=18792 [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) = 0.018518518518519 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.083333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [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= 1.8518518519e-02 -0.0000000000e+00 -8.3333333333e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=8.615240e+01 pxpb=0.000000e+00 pypb=1.308629e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 8875 need remove atom 8877 need remove atom 8880 need remove atom 8911 need remove atom 8913 need remove atom 8916 need remove atom 8939 need remove atom 8947 need remove atom 8949 need remove atom 8952 need remove atom 8958 need remove atom 8960 need remove atom 8975 need remove atom 8983 need remove atom 8985 need remove atom 8988 need remove atom 8994 need remove atom 8996 need remove atom 9011 need remove atom 9019 need remove atom 9021 need remove atom 9024 need remove atom 9030 need remove atom 9032 need remove atom 9047 need remove atom 9055 need remove atom 9057 need remove atom 9060 need remove atom 9066 need remove atom 9068 need remove atom 9083 need remove atom 9091 need remove atom 9093 need remove atom 9096 need remove atom 9102 need remove atom 9104 need remove atom 9119 need remove atom 9127 need remove atom 9129 need remove atom 9132 need remove atom 9138 need remove atom 9140 need remove atom 9155 need remove atom 9163 need remove atom 9165 need remove atom 9168 need remove atom 9174 need remove atom 9176 need remove atom 9191 need remove atom 9199 need remove atom 9201 need remove atom 9204 need remove atom 9210 need remove atom 9212 need remove atom 9227 need remove atom 9235 need remove atom 9237 need remove atom 9240 need remove atom 9246 need remove atom 9248 need remove atom 9263 need remove atom 9271 need remove atom 9273 need remove atom 9276 need remove atom 9282 need remove atom 9284 need remove atom 9299 need remove atom 9307 need remove atom 9309 need remove atom 9312 need remove atom 9318 need remove atom 9320 need remove atom 9335 need remove atom 9343 need remove atom 9345 need remove atom 9348 need remove atom 9354 need remove atom 9356 need remove atom 9371 need remove atom 9379 need remove atom 9381 need remove atom 9384 need remove atom 9390 need remove atom 9392 need remove atom 9407 need remove atom 9415 need remove atom 9417 need remove atom 9420 need remove atom 9426 need remove atom 9428 need remove atom 9443 need remove atom 9451 need remove atom 9453 need remove atom 9456 need remove atom 9462 need remove atom 9464 need remove atom 9479 need remove atom 9487 need remove atom 9489 need remove atom 9492 need remove atom 9498 need remove atom 9500 need remove atom 9515 need remove atom 9523 need remove atom 9525 need remove atom 9528 need remove atom 9534 need remove atom 9536 need remove atom 9551 need remove atom 9559 need remove atom 9561 need remove atom 9564 need remove atom 9570 need remove atom 9572 need remove atom 9587 need remove atom 9595 need remove atom 9597 need remove atom 9600 need remove atom 9606 need remove atom 9608 need remove atom 9623 need remove atom 9631 need remove atom 9633 need remove atom 9636 need remove atom 9642 need remove atom 9644 need remove atom 9659 need remove atom 9667 need remove atom 9669 need remove atom 9672 need remove atom 9678 need remove atom 9680 need remove atom 9695 need remove atom 9703 need remove atom 9705 need remove atom 9708 need remove atom 9714 need remove atom 9716 need remove atom 9731 need remove atom 9739 need remove atom 9741 need remove atom 9744 need remove atom 9750 need remove atom 9752 need remove atom 9767 need remove atom 9775 need remove atom 9777 need remove atom 9780 need remove atom 9786 need remove atom 9788 need remove atom 9803 need remove atom 9811 need remove atom 9813 need remove atom 9816 need remove atom 9822 need remove atom 9824 need remove atom 9839 need remove atom 9847 need remove atom 9849 need remove atom 9852 need remove atom 9858 need remove atom 9860 need remove atom 9875 need remove atom 9883 need remove atom 9885 need remove atom 9888 need remove atom 9894 need remove atom 9896 need remove atom 9911 need remove atom 9919 need remove atom 9921 need remove atom 9924 need remove atom 9930 need remove atom 9932 [I] need removenum=174 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2451135583e-01 1.0109416517e-01 -3.5210590012e-01 dub= -3.4039104491e-01 1.0109653344e-01 3.5876610770e-01 duc= 3.2451226949e-01 -1.0242080716e-01 -3.5210702754e-01 [I] overall tilt ux= -6.6490240073e-01 2.3682673508e-06 7.1087200782e-01 uy= 9.1365739147e-07 -2.0351497234e-01 -1.1274149844e-06 [I] storedr[0]= -1.9824745873e-02 -6.6979391668e-04 -2.9646742675e-02 [I] originally 18792 atoms [I] insert 0 atoms [I] now 18792 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 18792 atoms [I] remove 174 atoms [I] now 18618 atoms [I] NP=18618 n=18618 [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 17:48:07 2023 CPU time spent: 1.590858 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 17:55:52 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 32 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=34560 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.016666666666667 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.055555555555556 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.6666666667e-02 -0.0000000000e+00 -5.5555555556e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=9.572489e+01 pxpb=0.000000e+00 pypb=1.444005e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 14693 need remove atom 14695 need remove atom 14696 need remove atom 14729 need remove atom 14731 need remove atom 14732 need remove atom 14765 need remove atom 14767 need remove atom 14768 need remove atom 14796 need remove atom 14797 need remove atom 14801 need remove atom 14803 need remove atom 14804 need remove atom 14812 need remove atom 14832 need remove atom 14833 need remove atom 14837 need remove atom 14839 need remove atom 14840 need remove atom 14848 need remove atom 14868 need remove atom 14869 need remove atom 14873 need remove atom 14875 need remove atom 14876 need remove atom 14884 need remove atom 14904 need remove atom 14905 need remove atom 14909 need remove atom 14911 need remove atom 14912 need remove atom 14920 need remove atom 14940 need remove atom 14941 need remove atom 14945 need remove atom 14947 need remove atom 14948 need remove atom 14956 need remove atom 14976 need remove atom 14977 need remove atom 14981 need remove atom 14983 need remove atom 14984 need remove atom 14992 need remove atom 15012 need remove atom 15013 need remove atom 15017 need remove atom 15019 need remove atom 15020 need remove atom 15028 need remove atom 15048 need remove atom 15049 need remove atom 15053 need remove atom 15055 need remove atom 15056 need remove atom 15064 need remove atom 15084 need remove atom 15085 need remove atom 15089 need remove atom 15091 need remove atom 15092 need remove atom 15100 need remove atom 15120 need remove atom 15121 need remove atom 15125 need remove atom 15127 need remove atom 15128 need remove atom 15136 need remove atom 15156 need remove atom 15157 need remove atom 15161 need remove atom 15163 need remove atom 15164 need remove atom 15172 need remove atom 15192 need remove atom 15193 need remove atom 15197 need remove atom 15199 need remove atom 15200 need remove atom 15208 need remove atom 15228 need remove atom 15229 need remove atom 15233 need remove atom 15235 need remove atom 15236 need remove atom 15244 need remove atom 15264 need remove atom 15265 need remove atom 15269 need remove atom 15271 need remove atom 15272 need remove atom 15280 need remove atom 15300 need remove atom 15301 need remove atom 15305 need remove atom 15307 need remove atom 15308 need remove atom 15316 need remove atom 15336 need remove atom 15337 need remove atom 15341 need remove atom 15343 need remove atom 15344 need remove atom 15352 need remove atom 15372 need remove atom 15373 need remove atom 15377 need remove atom 15379 need remove atom 15380 need remove atom 15388 need remove atom 15408 need remove atom 15409 need remove atom 15413 need remove atom 15415 need remove atom 15416 need remove atom 15424 need remove atom 15444 need remove atom 15445 need remove atom 15449 need remove atom 15451 need remove atom 15452 need remove atom 15460 need remove atom 15480 need remove atom 15481 need remove atom 15485 need remove atom 15487 need remove atom 15488 need remove atom 15496 need remove atom 15516 need remove atom 15517 need remove atom 15521 need remove atom 15523 need remove atom 15524 need remove atom 15532 need remove atom 15552 need remove atom 15553 need remove atom 15557 need remove atom 15559 need remove atom 15560 need remove atom 15568 need remove atom 15588 need remove atom 15589 need remove atom 15593 need remove atom 15595 need remove atom 15596 need remove atom 15604 need remove atom 15624 need remove atom 15625 need remove atom 15629 need remove atom 15631 need remove atom 15632 need remove atom 15640 need remove atom 15660 need remove atom 15661 need remove atom 15665 need remove atom 15667 need remove atom 15668 need remove atom 15676 need remove atom 15696 need remove atom 15697 need remove atom 15701 need remove atom 15703 need remove atom 15704 need remove atom 15712 need remove atom 15732 need remove atom 15733 need remove atom 15737 need remove atom 15739 need remove atom 15740 need remove atom 15748 need remove atom 15768 need remove atom 15769 need remove atom 15773 need remove atom 15775 need remove atom 15776 need remove atom 15784 need remove atom 15804 need remove atom 15805 need remove atom 15809 need remove atom 15811 need remove atom 15812 need remove atom 15820 need remove atom 15840 need remove atom 15841 need remove atom 15845 need remove atom 15847 need remove atom 15848 need remove atom 15856 need remove atom 15876 need remove atom 15877 need remove atom 15881 need remove atom 15883 need remove atom 15884 need remove atom 15892 need remove atom 15912 need remove atom 15913 need remove atom 15917 need remove atom 15919 need remove atom 15920 need remove atom 15928 need remove atom 15948 need remove atom 15949 need remove atom 15953 need remove atom 15955 need remove atom 15956 need remove atom 15964 need remove atom 15984 need remove atom 15985 need remove atom 15989 need remove atom 15991 need remove atom 15992 need remove atom 16000 need remove atom 16020 need remove atom 16021 need remove atom 16025 need remove atom 16027 need remove atom 16028 need remove atom 16036 need remove atom 16056 need remove atom 16057 need remove atom 16061 need remove atom 16063 need remove atom 16064 need remove atom 16072 need remove atom 16092 need remove atom 16093 need remove atom 16097 need remove atom 16099 need remove atom 16100 need remove atom 16108 need remove atom 16128 need remove atom 16129 need remove atom 16133 need remove atom 16135 need remove atom 16136 need remove atom 16144 need remove atom 16164 need remove atom 16165 need remove atom 16169 need remove atom 16171 need remove atom 16172 need remove atom 16180 need remove atom 16200 need remove atom 16201 need remove atom 16205 need remove atom 16207 need remove atom 16208 need remove atom 16216 need remove atom 16236 need remove atom 16237 need remove atom 16241 need remove atom 16243 need remove atom 16244 need remove atom 16252 need remove atom 16272 need remove atom 16273 need remove atom 16277 need remove atom 16279 need remove atom 16280 need remove atom 16288 need remove atom 16308 need remove atom 16309 need remove atom 16313 need remove atom 16315 need remove atom 16316 need remove atom 16324 need remove atom 16344 need remove atom 16345 need remove atom 16349 need remove atom 16351 need remove atom 16352 need remove atom 16360 need remove atom 16380 need remove atom 16381 need remove atom 16385 need remove atom 16387 need remove atom 16388 need remove atom 16396 need remove atom 16416 need remove atom 16417 need remove atom 16432 need remove atom 16452 need remove atom 16453 need remove atom 16468 need remove atom 16488 need remove atom 16489 need remove atom 16504 [I] need removenum=288 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2395054366e-01 1.0128763616e-01 -3.5104011524e-01 dub= -3.3977206363e-01 1.0128993760e-01 3.5754253655e-01 duc= 3.2395146243e-01 -1.0260031086e-01 -3.5104124097e-01 [I] overall tilt ux= -6.6372260729e-01 2.3014472688e-06 7.0858265179e-01 uy= 9.1876542446e-07 -2.0388794702e-01 -1.1257295490e-06 [I] storedr[0]= -1.8497309913e-02 -6.6282560940e-04 -2.7177653112e-02 [I] originally 34560 atoms [I] insert 0 atoms [I] now 34560 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 34560 atoms [I] remove 288 atoms [I] now 34272 atoms [I] NP=34272 n=34272 [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 17:55:55 2023 CPU time spent: 2.897518 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 18:09:11 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 38 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=49248 [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) = 0.013888888888889 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.055555555555556 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [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= 1.3888888889e-02 -0.0000000000e+00 -5.5555555556e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=1.148699e+02 pxpb=0.000000e+00 pypb=1.714756e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 21600 need remove atom 21601 need remove atom 21605 need remove atom 21607 need remove atom 21608 need remove atom 21616 need remove atom 21636 need remove atom 21637 need remove atom 21641 need remove atom 21643 need remove atom 21644 need remove atom 21652 need remove atom 21672 need remove atom 21673 need remove atom 21677 need remove atom 21679 need remove atom 21680 need remove atom 21688 need remove atom 21708 need remove atom 21709 need remove atom 21713 need remove atom 21715 need remove atom 21716 need remove atom 21724 need remove atom 21744 need remove atom 21745 need remove atom 21749 need remove atom 21751 need remove atom 21752 need remove atom 21760 need remove atom 21780 need remove atom 21781 need remove atom 21785 need remove atom 21787 need remove atom 21788 need remove atom 21796 need remove atom 21816 need remove atom 21817 need remove atom 21821 need remove atom 21823 need remove atom 21824 need remove atom 21832 need remove atom 21852 need remove atom 21853 need remove atom 21857 need remove atom 21859 need remove atom 21860 need remove atom 21868 need remove atom 21888 need remove atom 21889 need remove atom 21893 need remove atom 21895 need remove atom 21896 need remove atom 21904 need remove atom 21924 need remove atom 21925 need remove atom 21929 need remove atom 21931 need remove atom 21932 need remove atom 21940 need remove atom 21960 need remove atom 21961 need remove atom 21965 need remove atom 21967 need remove atom 21968 need remove atom 21976 need remove atom 21996 need remove atom 21997 need remove atom 22001 need remove atom 22003 need remove atom 22004 need remove atom 22012 need remove atom 22032 need remove atom 22033 need remove atom 22037 need remove atom 22039 need remove atom 22040 need remove atom 22048 need remove atom 22068 need remove atom 22069 need remove atom 22073 need remove atom 22075 need remove atom 22076 need remove atom 22084 need remove atom 22104 need remove atom 22105 need remove atom 22109 need remove atom 22111 need remove atom 22112 need remove atom 22120 need remove atom 22140 need remove atom 22141 need remove atom 22145 need remove atom 22147 need remove atom 22148 need remove atom 22156 need remove atom 22176 need remove atom 22177 need remove atom 22181 need remove atom 22183 need remove atom 22184 need remove atom 22192 need remove atom 22212 need remove atom 22213 need remove atom 22217 need remove atom 22219 need remove atom 22220 need remove atom 22228 need remove atom 22248 need remove atom 22249 need remove atom 22253 need remove atom 22255 need remove atom 22256 need remove atom 22264 need remove atom 22284 need remove atom 22285 need remove atom 22289 need remove atom 22291 need remove atom 22292 need remove atom 22300 need remove atom 22320 need remove atom 22321 need remove atom 22325 need remove atom 22327 need remove atom 22328 need remove atom 22336 need remove atom 22356 need remove atom 22357 need remove atom 22361 need remove atom 22363 need remove atom 22364 need remove atom 22372 need remove atom 22392 need remove atom 22393 need remove atom 22397 need remove atom 22399 need remove atom 22400 need remove atom 22408 need remove atom 22428 need remove atom 22429 need remove atom 22433 need remove atom 22435 need remove atom 22436 need remove atom 22444 need remove atom 22464 need remove atom 22465 need remove atom 22469 need remove atom 22471 need remove atom 22472 need remove atom 22480 need remove atom 22500 need remove atom 22501 need remove atom 22505 need remove atom 22507 need remove atom 22508 need remove atom 22516 need remove atom 22536 need remove atom 22537 need remove atom 22541 need remove atom 22543 need remove atom 22544 need remove atom 22552 need remove atom 22572 need remove atom 22573 need remove atom 22577 need remove atom 22579 need remove atom 22580 need remove atom 22588 need remove atom 22608 need remove atom 22609 need remove atom 22613 need remove atom 22615 need remove atom 22616 need remove atom 22624 need remove atom 22644 need remove atom 22645 need remove atom 22649 need remove atom 22651 need remove atom 22652 need remove atom 22660 need remove atom 22680 need remove atom 22681 need remove atom 22685 need remove atom 22687 need remove atom 22688 need remove atom 22696 need remove atom 22716 need remove atom 22717 need remove atom 22721 need remove atom 22723 need remove atom 22724 need remove atom 22732 need remove atom 22752 need remove atom 22753 need remove atom 22757 need remove atom 22759 need remove atom 22760 need remove atom 22768 need remove atom 22788 need remove atom 22789 need remove atom 22793 need remove atom 22795 need remove atom 22796 need remove atom 22804 need remove atom 22824 need remove atom 22825 need remove atom 22829 need remove atom 22831 need remove atom 22832 need remove atom 22840 need remove atom 22860 need remove atom 22861 need remove atom 22865 need remove atom 22867 need remove atom 22868 need remove atom 22876 need remove atom 22896 need remove atom 22897 need remove atom 22901 need remove atom 22903 need remove atom 22904 need remove atom 22912 need remove atom 22932 need remove atom 22933 need remove atom 22937 need remove atom 22939 need remove atom 22940 need remove atom 22948 need remove atom 22968 need remove atom 22969 need remove atom 22973 need remove atom 22975 need remove atom 22976 need remove atom 22984 need remove atom 23004 need remove atom 23005 need remove atom 23009 need remove atom 23011 need remove atom 23012 need remove atom 23020 need remove atom 23040 need remove atom 23041 need remove atom 23045 need remove atom 23047 need remove atom 23048 need remove atom 23056 need remove atom 23076 need remove atom 23077 need remove atom 23081 need remove atom 23083 need remove atom 23084 need remove atom 23092 need remove atom 23112 need remove atom 23113 need remove atom 23117 need remove atom 23119 need remove atom 23120 need remove atom 23128 need remove atom 23148 need remove atom 23149 need remove atom 23153 need remove atom 23155 need remove atom 23156 need remove atom 23164 need remove atom 23184 need remove atom 23185 need remove atom 23189 need remove atom 23191 need remove atom 23192 need remove atom 23200 need remove atom 23220 need remove atom 23221 need remove atom 23225 need remove atom 23227 need remove atom 23228 need remove atom 23236 need remove atom 23256 need remove atom 23257 need remove atom 23261 need remove atom 23263 need remove atom 23264 need remove atom 23272 need remove atom 23292 need remove atom 23293 need remove atom 23297 need remove atom 23299 need remove atom 23300 need remove atom 23308 need remove atom 23328 need remove atom 23329 need remove atom 23333 need remove atom 23335 need remove atom 23336 need remove atom 23344 need remove atom 23364 need remove atom 23365 need remove atom 23369 need remove atom 23371 need remove atom 23372 need remove atom 23380 need remove atom 23400 need remove atom 23401 need remove atom 23405 need remove atom 23407 need remove atom 23408 need remove atom 23416 need remove atom 23436 need remove atom 23437 need remove atom 23441 need remove atom 23443 need remove atom 23444 need remove atom 23452 need remove atom 23472 need remove atom 23473 need remove atom 23477 need remove atom 23479 need remove atom 23480 need remove atom 23488 need remove atom 23508 need remove atom 23509 need remove atom 23513 need remove atom 23515 need remove atom 23516 need remove atom 23524 need remove atom 23544 need remove atom 23545 need remove atom 23549 need remove atom 23551 need remove atom 23552 need remove atom 23560 need remove atom 23580 need remove atom 23581 need remove atom 23585 need remove atom 23587 need remove atom 23588 need remove atom 23596 need remove atom 23616 need remove atom 23617 need remove atom 23621 need remove atom 23623 need remove atom 23624 need remove atom 23632 [I] need removenum=342 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2309433394e-01 1.0158020443e-01 -3.4942235156e-01 dub= -3.3882452896e-01 1.0158240209e-01 3.5568461798e-01 duc= 3.2309526032e-01 -1.0287171978e-01 -3.4942347457e-01 [I] overall tilt ux= -6.6191886290e-01 2.1976621843e-06 7.0510696954e-01 uy= 9.2638432753e-07 -2.0445192421e-01 -1.1230104341e-06 [I] storedr[0]= -1.6523578907e-02 -6.5171777722e-04 -2.3139585569e-02 [I] originally 49248 atoms [I] insert 0 atoms [I] now 49248 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 49248 atoms [I] remove 342 atoms [I] now 48906 atoms [I] NP=48906 n=48906 [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 18:09:16 2023 CPU time spent: 4.187043 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 18:29:51 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 14 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 45 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=68040 [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) = 0.011904761904762 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.055555555555556 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [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= 1.1904761905e-02 -0.0000000000e+00 -5.5555555556e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=1.340148e+02 pxpb=0.000000e+00 pypb=2.030632e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 30351 need remove atom 30353 need remove atom 30355 need remove atom 30387 need remove atom 30389 need remove atom 30391 need remove atom 30423 need remove atom 30425 need remove atom 30427 need remove atom 30456 need remove atom 30459 need remove atom 30461 need remove atom 30463 need remove atom 30470 need remove atom 30472 need remove atom 30492 need remove atom 30495 need remove atom 30497 need remove atom 30499 need remove atom 30506 need remove atom 30508 need remove atom 30528 need remove atom 30531 need remove atom 30533 need remove atom 30535 need remove atom 30542 need remove atom 30544 need remove atom 30564 need remove atom 30567 need remove atom 30569 need remove atom 30571 need remove atom 30578 need remove atom 30580 need remove atom 30600 need remove atom 30603 need remove atom 30605 need remove atom 30607 need remove atom 30614 need remove atom 30616 need remove atom 30636 need remove atom 30639 need remove atom 30641 need remove atom 30643 need remove atom 30650 need remove atom 30652 need remove atom 30672 need remove atom 30675 need remove atom 30677 need remove atom 30679 need remove atom 30686 need remove atom 30688 need remove atom 30708 need remove atom 30711 need remove atom 30713 need remove atom 30715 need remove atom 30722 need remove atom 30724 need remove atom 30744 need remove atom 30747 need remove atom 30749 need remove atom 30751 need remove atom 30758 need remove atom 30760 need remove atom 30780 need remove atom 30783 need remove atom 30785 need remove atom 30787 need remove atom 30794 need remove atom 30796 need remove atom 30816 need remove atom 30819 need remove atom 30821 need remove atom 30823 need remove atom 30830 need remove atom 30832 need remove atom 30852 need remove atom 30855 need remove atom 30857 need remove atom 30859 need remove atom 30866 need remove atom 30868 need remove atom 30888 need remove atom 30891 need remove atom 30893 need remove atom 30895 need remove atom 30902 need remove atom 30904 need remove atom 30924 need remove atom 30927 need remove atom 30929 need remove atom 30931 need remove atom 30938 need remove atom 30940 need remove atom 30960 need remove atom 30963 need remove atom 30965 need remove atom 30967 need remove atom 30974 need remove atom 30976 need remove atom 30996 need remove atom 30999 need remove atom 31001 need remove atom 31003 need remove atom 31010 need remove atom 31012 need remove atom 31032 need remove atom 31035 need remove atom 31037 need remove atom 31039 need remove atom 31046 need remove atom 31048 need remove atom 31068 need remove atom 31071 need remove atom 31073 need remove atom 31075 need remove atom 31082 need remove atom 31084 need remove atom 31104 need remove atom 31107 need remove atom 31109 need remove atom 31111 need remove atom 31118 need remove atom 31120 need remove atom 31140 need remove atom 31143 need remove atom 31145 need remove atom 31147 need remove atom 31154 need remove atom 31156 need remove atom 31176 need remove atom 31179 need remove atom 31181 need remove atom 31183 need remove atom 31190 need remove atom 31192 need remove atom 31212 need remove atom 31215 need remove atom 31217 need remove atom 31219 need remove atom 31226 need remove atom 31228 need remove atom 31248 need remove atom 31251 need remove atom 31253 need remove atom 31255 need remove atom 31262 need remove atom 31264 need remove atom 31284 need remove atom 31287 need remove atom 31289 need remove atom 31291 need remove atom 31298 need remove atom 31300 need remove atom 31320 need remove atom 31323 need remove atom 31325 need remove atom 31327 need remove atom 31334 need remove atom 31336 need remove atom 31356 need remove atom 31359 need remove atom 31361 need remove atom 31363 need remove atom 31370 need remove atom 31372 need remove atom 31392 need remove atom 31395 need remove atom 31397 need remove atom 31399 need remove atom 31406 need remove atom 31408 need remove atom 31428 need remove atom 31431 need remove atom 31433 need remove atom 31435 need remove atom 31442 need remove atom 31444 need remove atom 31464 need remove atom 31467 need remove atom 31469 need remove atom 31471 need remove atom 31478 need remove atom 31480 need remove atom 31500 need remove atom 31503 need remove atom 31505 need remove atom 31507 need remove atom 31514 need remove atom 31516 need remove atom 31536 need remove atom 31539 need remove atom 31541 need remove atom 31543 need remove atom 31550 need remove atom 31552 need remove atom 31572 need remove atom 31575 need remove atom 31577 need remove atom 31579 need remove atom 31586 need remove atom 31588 need remove atom 31608 need remove atom 31611 need remove atom 31613 need remove atom 31615 need remove atom 31622 need remove atom 31624 need remove atom 31644 need remove atom 31647 need remove atom 31649 need remove atom 31651 need remove atom 31658 need remove atom 31660 need remove atom 31680 need remove atom 31683 need remove atom 31685 need remove atom 31687 need remove atom 31694 need remove atom 31696 need remove atom 31716 need remove atom 31719 need remove atom 31721 need remove atom 31723 need remove atom 31730 need remove atom 31732 need remove atom 31752 need remove atom 31755 need remove atom 31757 need remove atom 31759 need remove atom 31766 need remove atom 31768 need remove atom 31788 need remove atom 31791 need remove atom 31793 need remove atom 31795 need remove atom 31802 need remove atom 31804 need remove atom 31824 need remove atom 31827 need remove atom 31829 need remove atom 31831 need remove atom 31838 need remove atom 31840 need remove atom 31860 need remove atom 31863 need remove atom 31865 need remove atom 31867 need remove atom 31874 need remove atom 31876 need remove atom 31896 need remove atom 31899 need remove atom 31901 need remove atom 31903 need remove atom 31910 need remove atom 31912 need remove atom 31932 need remove atom 31935 need remove atom 31937 need remove atom 31939 need remove atom 31946 need remove atom 31948 need remove atom 31968 need remove atom 31971 need remove atom 31973 need remove atom 31975 need remove atom 31982 need remove atom 31984 need remove atom 32004 need remove atom 32007 need remove atom 32009 need remove atom 32011 need remove atom 32018 need remove atom 32020 need remove atom 32040 need remove atom 32043 need remove atom 32045 need remove atom 32047 need remove atom 32054 need remove atom 32056 need remove atom 32076 need remove atom 32079 need remove atom 32081 need remove atom 32083 need remove atom 32090 need remove atom 32092 need remove atom 32112 need remove atom 32115 need remove atom 32117 need remove atom 32119 need remove atom 32126 need remove atom 32128 need remove atom 32148 need remove atom 32151 need remove atom 32153 need remove atom 32155 need remove atom 32162 need remove atom 32164 need remove atom 32184 need remove atom 32187 need remove atom 32189 need remove atom 32191 need remove atom 32198 need remove atom 32200 need remove atom 32220 need remove atom 32223 need remove atom 32225 need remove atom 32227 need remove atom 32234 need remove atom 32236 need remove atom 32256 need remove atom 32259 need remove atom 32261 need remove atom 32263 need remove atom 32270 need remove atom 32272 need remove atom 32292 need remove atom 32295 need remove atom 32297 need remove atom 32299 need remove atom 32306 need remove atom 32308 need remove atom 32328 need remove atom 32331 need remove atom 32333 need remove atom 32335 need remove atom 32342 need remove atom 32344 need remove atom 32364 need remove atom 32367 need remove atom 32369 need remove atom 32371 need remove atom 32378 need remove atom 32380 need remove atom 32400 need remove atom 32403 need remove atom 32405 need remove atom 32407 need remove atom 32414 need remove atom 32416 need remove atom 32436 need remove atom 32439 need remove atom 32441 need remove atom 32443 need remove atom 32450 need remove atom 32452 need remove atom 32472 need remove atom 32475 need remove atom 32477 need remove atom 32479 need remove atom 32486 need remove atom 32488 need remove atom 32508 need remove atom 32511 need remove atom 32513 need remove atom 32515 need remove atom 32522 need remove atom 32524 need remove atom 32544 need remove atom 32547 need remove atom 32549 need remove atom 32551 need remove atom 32558 need remove atom 32560 need remove atom 32580 need remove atom 32583 need remove atom 32585 need remove atom 32587 need remove atom 32594 need remove atom 32596 need remove atom 32616 need remove atom 32619 need remove atom 32621 need remove atom 32623 need remove atom 32630 need remove atom 32632 need remove atom 32652 need remove atom 32655 need remove atom 32657 need remove atom 32659 need remove atom 32666 need remove atom 32668 need remove atom 32688 need remove atom 32691 need remove atom 32693 need remove atom 32695 need remove atom 32702 need remove atom 32704 need remove atom 32724 need remove atom 32727 need remove atom 32729 need remove atom 32731 need remove atom 32738 need remove atom 32740 need remove atom 32760 need remove atom 32763 need remove atom 32765 need remove atom 32767 need remove atom 32774 need remove atom 32776 need remove atom 32796 need remove atom 32799 need remove atom 32801 need remove atom 32803 need remove atom 32810 need remove atom 32812 [I] need removenum=405 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2431197134e-01 1.0116311580e-01 -3.5172642057e-01 dub= -3.4017113077e-01 1.0116546042e-01 3.5833048757e-01 duc= 3.2431288682e-01 -1.0248478219e-01 -3.5172754739e-01 [I] overall tilt ux= -6.6448310211e-01 2.3446182293e-06 7.1005690814e-01 uy= 9.1548409803e-07 -2.0364789799e-01 -1.1268245634e-06 [I] storedr[0]= -1.5565377315e-02 -6.6567573833e-04 -1.8687974407e-02 [I] originally 68040 atoms [I] insert 0 atoms [I] now 68040 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 68040 atoms [I] remove 405 atoms [I] now 67635 atoms [I] NP=67635 n=67635 [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 18:29:58 2023 CPU time spent: 5.752433 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 19:00:55 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 48 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=103680 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.011111111111111 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.041666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.1111111111e-02 -0.0000000000e+00 -4.1666666667e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=1.435873e+02 pxpb=0.000000e+00 pypb=2.166007e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 50131 need remove atom 50134 need remove atom 50136 need remove atom 50167 need remove atom 50170 need remove atom 50172 need remove atom 50203 need remove atom 50206 need remove atom 50208 need remove atom 50239 need remove atom 50242 need remove atom 50244 need remove atom 50265 need remove atom 50267 need remove atom 50275 need remove atom 50278 need remove atom 50280 need remove atom 50286 need remove atom 50301 need remove atom 50303 need remove atom 50311 need remove atom 50314 need remove atom 50316 need remove atom 50322 need remove atom 50337 need remove atom 50339 need remove atom 50347 need remove atom 50350 need remove atom 50352 need remove atom 50358 need remove atom 50373 need remove atom 50375 need remove atom 50383 need remove atom 50386 need remove atom 50388 need remove atom 50394 need remove atom 50409 need remove atom 50411 need remove atom 50419 need remove atom 50422 need remove atom 50424 need remove atom 50430 need remove atom 50445 need remove atom 50447 need remove atom 50455 need remove atom 50458 need remove atom 50460 need remove atom 50466 need remove atom 50481 need remove atom 50483 need remove atom 50491 need remove atom 50494 need remove atom 50496 need remove atom 50502 need remove atom 50517 need remove atom 50519 need remove atom 50527 need remove atom 50530 need remove atom 50532 need remove atom 50538 need remove atom 50553 need remove atom 50555 need remove atom 50563 need remove atom 50566 need remove atom 50568 need remove atom 50574 need remove atom 50589 need remove atom 50591 need remove atom 50599 need remove atom 50602 need remove atom 50604 need remove atom 50610 need remove atom 50625 need remove atom 50627 need remove atom 50635 need remove atom 50638 need remove atom 50640 need remove atom 50646 need remove atom 50661 need remove atom 50663 need remove atom 50671 need remove atom 50674 need remove atom 50676 need remove atom 50682 need remove atom 50697 need remove atom 50699 need remove atom 50707 need remove atom 50710 need remove atom 50712 need remove atom 50718 need remove atom 50733 need remove atom 50735 need remove atom 50743 need remove atom 50746 need remove atom 50748 need remove atom 50754 need remove atom 50769 need remove atom 50771 need remove atom 50779 need remove atom 50782 need remove atom 50784 need remove atom 50790 need remove atom 50805 need remove atom 50807 need remove atom 50815 need remove atom 50818 need remove atom 50820 need remove atom 50826 need remove atom 50841 need remove atom 50843 need remove atom 50851 need remove atom 50854 need remove atom 50856 need remove atom 50862 need remove atom 50877 need remove atom 50879 need remove atom 50887 need remove atom 50890 need remove atom 50892 need remove atom 50898 need remove atom 50913 need remove atom 50915 need remove atom 50923 need remove atom 50926 need remove atom 50928 need remove atom 50934 need remove atom 50949 need remove atom 50951 need remove atom 50959 need remove atom 50962 need remove atom 50964 need remove atom 50970 need remove atom 50985 need remove atom 50987 need remove atom 50995 need remove atom 50998 need remove atom 51000 need remove atom 51006 need remove atom 51021 need remove atom 51023 need remove atom 51031 need remove atom 51034 need remove atom 51036 need remove atom 51042 need remove atom 51057 need remove atom 51059 need remove atom 51067 need remove atom 51070 need remove atom 51072 need remove atom 51078 need remove atom 51093 need remove atom 51095 need remove atom 51103 need remove atom 51106 need remove atom 51108 need remove atom 51114 need remove atom 51129 need remove atom 51131 need remove atom 51139 need remove atom 51142 need remove atom 51144 need remove atom 51150 need remove atom 51165 need remove atom 51167 need remove atom 51175 need remove atom 51178 need remove atom 51180 need remove atom 51186 need remove atom 51201 need remove atom 51203 need remove atom 51211 need remove atom 51214 need remove atom 51216 need remove atom 51222 need remove atom 51237 need remove atom 51239 need remove atom 51247 need remove atom 51250 need remove atom 51252 need remove atom 51258 need remove atom 51273 need remove atom 51275 need remove atom 51283 need remove atom 51286 need remove atom 51288 need remove atom 51294 need remove atom 51309 need remove atom 51311 need remove atom 51319 need remove atom 51322 need remove atom 51324 need remove atom 51330 need remove atom 51345 need remove atom 51347 need remove atom 51355 need remove atom 51358 need remove atom 51360 need remove atom 51366 need remove atom 51381 need remove atom 51383 need remove atom 51391 need remove atom 51394 need remove atom 51396 need remove atom 51402 need remove atom 51417 need remove atom 51419 need remove atom 51427 need remove atom 51430 need remove atom 51432 need remove atom 51438 need remove atom 51453 need remove atom 51455 need remove atom 51463 need remove atom 51466 need remove atom 51468 need remove atom 51474 need remove atom 51489 need remove atom 51491 need remove atom 51499 need remove atom 51502 need remove atom 51504 need remove atom 51510 need remove atom 51525 need remove atom 51527 need remove atom 51535 need remove atom 51538 need remove atom 51540 need remove atom 51546 need remove atom 51561 need remove atom 51563 need remove atom 51571 need remove atom 51574 need remove atom 51576 need remove atom 51582 need remove atom 51597 need remove atom 51599 need remove atom 51607 need remove atom 51610 need remove atom 51612 need remove atom 51618 need remove atom 51633 need remove atom 51635 need remove atom 51643 need remove atom 51646 need remove atom 51648 need remove atom 51654 need remove atom 51669 need remove atom 51671 need remove atom 51679 need remove atom 51682 need remove atom 51684 need remove atom 51690 need remove atom 51705 need remove atom 51707 need remove atom 51715 need remove atom 51718 need remove atom 51720 need remove atom 51726 need remove atom 51741 need remove atom 51743 need remove atom 51751 need remove atom 51754 need remove atom 51756 need remove atom 51762 need remove atom 51777 need remove atom 51779 need remove atom 51787 need remove atom 51790 need remove atom 51792 need remove atom 51798 need remove atom 51813 need remove atom 51815 need remove atom 51823 need remove atom 51826 need remove atom 51828 need remove atom 51834 need remove atom 51849 need remove atom 51851 need remove atom 51859 need remove atom 51862 need remove atom 51864 need remove atom 51870 need remove atom 51885 need remove atom 51887 need remove atom 51895 need remove atom 51898 need remove atom 51900 need remove atom 51906 need remove atom 51921 need remove atom 51923 need remove atom 51931 need remove atom 51934 need remove atom 51936 need remove atom 51942 need remove atom 51957 need remove atom 51959 need remove atom 51967 need remove atom 51970 need remove atom 51972 need remove atom 51978 need remove atom 51993 need remove atom 51995 need remove atom 52003 need remove atom 52006 need remove atom 52008 need remove atom 52014 need remove atom 52029 need remove atom 52031 need remove atom 52039 need remove atom 52042 need remove atom 52044 need remove atom 52050 need remove atom 52065 need remove atom 52067 need remove atom 52075 need remove atom 52078 need remove atom 52080 need remove atom 52086 need remove atom 52101 need remove atom 52103 need remove atom 52111 need remove atom 52114 need remove atom 52116 need remove atom 52122 need remove atom 52137 need remove atom 52139 need remove atom 52147 need remove atom 52150 need remove atom 52152 need remove atom 52158 need remove atom 52173 need remove atom 52175 need remove atom 52183 need remove atom 52186 need remove atom 52188 need remove atom 52194 need remove atom 52209 need remove atom 52211 need remove atom 52219 need remove atom 52222 need remove atom 52224 need remove atom 52230 need remove atom 52245 need remove atom 52247 need remove atom 52255 need remove atom 52258 need remove atom 52260 need remove atom 52266 need remove atom 52281 need remove atom 52283 need remove atom 52291 need remove atom 52294 need remove atom 52296 need remove atom 52302 need remove atom 52317 need remove atom 52319 need remove atom 52327 need remove atom 52330 need remove atom 52332 need remove atom 52338 need remove atom 52353 need remove atom 52355 need remove atom 52363 need remove atom 52366 need remove atom 52368 need remove atom 52374 need remove atom 52389 need remove atom 52391 need remove atom 52399 need remove atom 52402 need remove atom 52404 need remove atom 52410 need remove atom 52425 need remove atom 52427 need remove atom 52435 need remove atom 52438 need remove atom 52440 need remove atom 52446 need remove atom 52461 need remove atom 52463 need remove atom 52471 need remove atom 52474 need remove atom 52476 need remove atom 52482 need remove atom 52497 need remove atom 52499 need remove atom 52507 need remove atom 52510 need remove atom 52512 need remove atom 52518 need remove atom 52533 need remove atom 52535 need remove atom 52543 need remove atom 52546 need remove atom 52548 need remove atom 52554 need remove atom 52569 need remove atom 52571 need remove atom 52579 need remove atom 52582 need remove atom 52584 need remove atom 52590 need remove atom 52605 need remove atom 52607 need remove atom 52615 need remove atom 52618 need remove atom 52620 need remove atom 52626 need remove atom 52641 need remove atom 52643 need remove atom 52651 need remove atom 52654 need remove atom 52656 need remove atom 52662 need remove atom 52677 need remove atom 52679 need remove atom 52687 need remove atom 52690 need remove atom 52692 need remove atom 52698 need remove atom 52713 need remove atom 52715 need remove atom 52723 need remove atom 52726 need remove atom 52728 need remove atom 52734 need remove atom 52749 need remove atom 52751 need remove atom 52759 need remove atom 52762 need remove atom 52764 need remove atom 52770 need remove atom 52785 need remove atom 52787 need remove atom 52795 need remove atom 52798 need remove atom 52800 need remove atom 52806 need remove atom 52821 need remove atom 52823 need remove atom 52831 need remove atom 52834 need remove atom 52836 need remove atom 52842 need remove atom 52857 need remove atom 52859 need remove atom 52867 need remove atom 52870 need remove atom 52872 need remove atom 52878 need remove atom 52893 need remove atom 52895 need remove atom 52903 need remove atom 52906 need remove atom 52908 need remove atom 52914 need remove atom 52929 need remove atom 52931 need remove atom 52939 need remove atom 52942 need remove atom 52944 need remove atom 52950 need remove atom 52965 need remove atom 52967 need remove atom 52975 need remove atom 52978 need remove atom 52980 need remove atom 52986 need remove atom 53001 need remove atom 53003 need remove atom 53011 need remove atom 53014 need remove atom 53016 need remove atom 53022 need remove atom 53037 need remove atom 53039 need remove atom 53047 need remove atom 53050 need remove atom 53052 need remove atom 53058 need remove atom 53073 need remove atom 53075 need remove atom 53083 need remove atom 53086 need remove atom 53088 need remove atom 53094 need remove atom 53109 need remove atom 53111 need remove atom 53119 need remove atom 53122 need remove atom 53124 need remove atom 53130 need remove atom 53145 need remove atom 53147 need remove atom 53155 need remove atom 53158 need remove atom 53160 need remove atom 53166 need remove atom 53181 need remove atom 53183 need remove atom 53191 need remove atom 53194 need remove atom 53196 need remove atom 53202 need remove atom 53217 need remove atom 53219 need remove atom 53227 need remove atom 53230 need remove atom 53232 need remove atom 53238 need remove atom 53253 need remove atom 53255 need remove atom 53263 need remove atom 53266 need remove atom 53268 need remove atom 53274 need remove atom 53289 need remove atom 53291 need remove atom 53299 need remove atom 53302 need remove atom 53304 need remove atom 53310 need remove atom 53325 need remove atom 53327 need remove atom 53335 need remove atom 53338 need remove atom 53340 need remove atom 53346 need remove atom 53361 need remove atom 53363 need remove atom 53371 need remove atom 53374 need remove atom 53376 need remove atom 53382 need remove atom 53397 need remove atom 53399 need remove atom 53407 need remove atom 53410 need remove atom 53412 need remove atom 53418 need remove atom 53433 need remove atom 53435 need remove atom 53443 need remove atom 53446 need remove atom 53448 need remove atom 53454 need remove atom 53469 need remove atom 53471 need remove atom 53479 need remove atom 53482 need remove atom 53484 need remove atom 53490 need remove atom 53505 need remove atom 53507 need remove atom 53515 need remove atom 53518 need remove atom 53520 need remove atom 53526 need remove atom 53541 need remove atom 53543 need remove atom 53551 need remove atom 53554 need remove atom 53556 need remove atom 53562 need remove atom 53577 need remove atom 53579 need remove atom 53598 need remove atom 53613 need remove atom 53615 need remove atom 53634 need remove atom 53649 need remove atom 53651 need remove atom 53670 need remove atom 53685 need remove atom 53687 need remove atom 53706 [I] need removenum=576 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2395054366e-01 1.0128763616e-01 -3.5104011524e-01 dub= -3.3977206363e-01 1.0128993760e-01 3.5754253655e-01 duc= 3.2395146243e-01 -1.0260031086e-01 -3.5104124097e-01 [I] overall tilt ux= -6.6372260729e-01 2.3014472693e-06 7.0858265179e-01 uy= 9.1876542302e-07 -2.0388794702e-01 -1.1257295476e-06 [I] storedr[0]= -1.4981072430e-02 -6.6093544776e-04 -1.7530294292e-02 [I] originally 103680 atoms [I] insert 0 atoms [I] now 103680 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 103680 atoms [I] remove 576 atoms [I] now 103104 atoms [I] NP=103104 n=103104 [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 19:01:04 2023 CPU time spent: 8.805873 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 19:45:30 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 17 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 54 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=132192 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0098039215686275 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.041666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [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= 9.8039215686e-03 -0.0000000000e+00 -4.1666666667e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=1.627323e+02 pxpb=0.000000e+00 pypb=2.436758e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 64233 need remove atom 64235 need remove atom 64243 need remove atom 64246 need remove atom 64248 need remove atom 64254 need remove atom 64269 need remove atom 64271 need remove atom 64279 need remove atom 64282 need remove atom 64284 need remove atom 64290 need remove atom 64305 need remove atom 64307 need remove atom 64315 need remove atom 64318 need remove atom 64320 need remove atom 64326 need remove atom 64341 need remove atom 64343 need remove atom 64351 need remove atom 64354 need remove atom 64356 need remove atom 64362 need remove atom 64377 need remove atom 64379 need remove atom 64387 need remove atom 64390 need remove atom 64392 need remove atom 64398 need remove atom 64413 need remove atom 64415 need remove atom 64423 need remove atom 64426 need remove atom 64428 need remove atom 64434 need remove atom 64449 need remove atom 64451 need remove atom 64459 need remove atom 64462 need remove atom 64464 need remove atom 64470 need remove atom 64485 need remove atom 64487 need remove atom 64495 need remove atom 64498 need remove atom 64500 need remove atom 64506 need remove atom 64521 need remove atom 64523 need remove atom 64531 need remove atom 64534 need remove atom 64536 need remove atom 64542 need remove atom 64557 need remove atom 64559 need remove atom 64567 need remove atom 64570 need remove atom 64572 need remove atom 64578 need remove atom 64593 need remove atom 64595 need remove atom 64603 need remove atom 64606 need remove atom 64608 need remove atom 64614 need remove atom 64629 need remove atom 64631 need remove atom 64639 need remove atom 64642 need remove atom 64644 need remove atom 64650 need remove atom 64665 need remove atom 64667 need remove atom 64675 need remove atom 64678 need remove atom 64680 need remove atom 64686 need remove atom 64701 need remove atom 64703 need remove atom 64711 need remove atom 64714 need remove atom 64716 need remove atom 64722 need remove atom 64737 need remove atom 64739 need remove atom 64747 need remove atom 64750 need remove atom 64752 need remove atom 64758 need remove atom 64773 need remove atom 64775 need remove atom 64783 need remove atom 64786 need remove atom 64788 need remove atom 64794 need remove atom 64809 need remove atom 64811 need remove atom 64819 need remove atom 64822 need remove atom 64824 need remove atom 64830 need remove atom 64845 need remove atom 64847 need remove atom 64855 need remove atom 64858 need remove atom 64860 need remove atom 64866 need remove atom 64881 need remove atom 64883 need remove atom 64891 need remove atom 64894 need remove atom 64896 need remove atom 64902 need remove atom 64917 need remove atom 64919 need remove atom 64927 need remove atom 64930 need remove atom 64932 need remove atom 64938 need remove atom 64953 need remove atom 64955 need remove atom 64963 need remove atom 64966 need remove atom 64968 need remove atom 64974 need remove atom 64989 need remove atom 64991 need remove atom 64999 need remove atom 65002 need remove atom 65004 need remove atom 65010 need remove atom 65025 need remove atom 65027 need remove atom 65035 need remove atom 65038 need remove atom 65040 need remove atom 65046 need remove atom 65061 need remove atom 65063 need remove atom 65071 need remove atom 65074 need remove atom 65076 need remove atom 65082 need remove atom 65097 need remove atom 65099 need remove atom 65107 need remove atom 65110 need remove atom 65112 need remove atom 65118 need remove atom 65133 need remove atom 65135 need remove atom 65143 need remove atom 65146 need remove atom 65148 need remove atom 65154 need remove atom 65169 need remove atom 65171 need remove atom 65179 need remove atom 65182 need remove atom 65184 need remove atom 65190 need remove atom 65205 need remove atom 65207 need remove atom 65215 need remove atom 65218 need remove atom 65220 need remove atom 65226 need remove atom 65241 need remove atom 65243 need remove atom 65251 need remove atom 65254 need remove atom 65256 need remove atom 65262 need remove atom 65277 need remove atom 65279 need remove atom 65287 need remove atom 65290 need remove atom 65292 need remove atom 65298 need remove atom 65313 need remove atom 65315 need remove atom 65323 need remove atom 65326 need remove atom 65328 need remove atom 65334 need remove atom 65349 need remove atom 65351 need remove atom 65359 need remove atom 65362 need remove atom 65364 need remove atom 65370 need remove atom 65385 need remove atom 65387 need remove atom 65395 need remove atom 65398 need remove atom 65400 need remove atom 65406 need remove atom 65421 need remove atom 65423 need remove atom 65431 need remove atom 65434 need remove atom 65436 need remove atom 65442 need remove atom 65457 need remove atom 65459 need remove atom 65467 need remove atom 65470 need remove atom 65472 need remove atom 65478 need remove atom 65493 need remove atom 65495 need remove atom 65503 need remove atom 65506 need remove atom 65508 need remove atom 65514 need remove atom 65529 need remove atom 65531 need remove atom 65539 need remove atom 65542 need remove atom 65544 need remove atom 65550 need remove atom 65565 need remove atom 65567 need remove atom 65575 need remove atom 65578 need remove atom 65580 need remove atom 65586 need remove atom 65601 need remove atom 65603 need remove atom 65611 need remove atom 65614 need remove atom 65616 need remove atom 65622 need remove atom 65637 need remove atom 65639 need remove atom 65647 need remove atom 65650 need remove atom 65652 need remove atom 65658 need remove atom 65673 need remove atom 65675 need remove atom 65683 need remove atom 65686 need remove atom 65688 need remove atom 65694 need remove atom 65709 need remove atom 65711 need remove atom 65719 need remove atom 65722 need remove atom 65724 need remove atom 65730 need remove atom 65745 need remove atom 65747 need remove atom 65755 need remove atom 65758 need remove atom 65760 need remove atom 65766 need remove atom 65781 need remove atom 65783 need remove atom 65791 need remove atom 65794 need remove atom 65796 need remove atom 65802 need remove atom 65817 need remove atom 65819 need remove atom 65827 need remove atom 65830 need remove atom 65832 need remove atom 65838 need remove atom 65853 need remove atom 65855 need remove atom 65863 need remove atom 65866 need remove atom 65868 need remove atom 65874 need remove atom 65889 need remove atom 65891 need remove atom 65899 need remove atom 65902 need remove atom 65904 need remove atom 65910 need remove atom 65925 need remove atom 65927 need remove atom 65935 need remove atom 65938 need remove atom 65940 need remove atom 65946 need remove atom 65961 need remove atom 65963 need remove atom 65971 need remove atom 65974 need remove atom 65976 need remove atom 65982 need remove atom 65997 need remove atom 65999 need remove atom 66007 need remove atom 66010 need remove atom 66012 need remove atom 66018 need remove atom 66033 need remove atom 66035 need remove atom 66043 need remove atom 66046 need remove atom 66048 need remove atom 66054 need remove atom 66069 need remove atom 66071 need remove atom 66079 need remove atom 66082 need remove atom 66084 need remove atom 66090 need remove atom 66105 need remove atom 66107 need remove atom 66115 need remove atom 66118 need remove atom 66120 need remove atom 66126 need remove atom 66141 need remove atom 66143 need remove atom 66151 need remove atom 66154 need remove atom 66156 need remove atom 66162 need remove atom 66177 need remove atom 66179 need remove atom 66187 need remove atom 66190 need remove atom 66192 need remove atom 66198 need remove atom 66213 need remove atom 66215 need remove atom 66223 need remove atom 66226 need remove atom 66228 need remove atom 66234 need remove atom 66249 need remove atom 66251 need remove atom 66259 need remove atom 66262 need remove atom 66264 need remove atom 66270 need remove atom 66285 need remove atom 66287 need remove atom 66295 need remove atom 66298 need remove atom 66300 need remove atom 66306 need remove atom 66321 need remove atom 66323 need remove atom 66331 need remove atom 66334 need remove atom 66336 need remove atom 66342 need remove atom 66357 need remove atom 66359 need remove atom 66367 need remove atom 66370 need remove atom 66372 need remove atom 66378 need remove atom 66393 need remove atom 66395 need remove atom 66403 need remove atom 66406 need remove atom 66408 need remove atom 66414 need remove atom 66429 need remove atom 66431 need remove atom 66439 need remove atom 66442 need remove atom 66444 need remove atom 66450 need remove atom 66465 need remove atom 66467 need remove atom 66475 need remove atom 66478 need remove atom 66480 need remove atom 66486 need remove atom 66501 need remove atom 66503 need remove atom 66511 need remove atom 66514 need remove atom 66516 need remove atom 66522 need remove atom 66537 need remove atom 66539 need remove atom 66547 need remove atom 66550 need remove atom 66552 need remove atom 66558 need remove atom 66573 need remove atom 66575 need remove atom 66583 need remove atom 66586 need remove atom 66588 need remove atom 66594 need remove atom 66609 need remove atom 66611 need remove atom 66619 need remove atom 66622 need remove atom 66624 need remove atom 66630 need remove atom 66645 need remove atom 66647 need remove atom 66655 need remove atom 66658 need remove atom 66660 need remove atom 66666 need remove atom 66681 need remove atom 66683 need remove atom 66691 need remove atom 66694 need remove atom 66696 need remove atom 66702 need remove atom 66717 need remove atom 66719 need remove atom 66727 need remove atom 66730 need remove atom 66732 need remove atom 66738 need remove atom 66753 need remove atom 66755 need remove atom 66763 need remove atom 66766 need remove atom 66768 need remove atom 66774 need remove atom 66789 need remove atom 66791 need remove atom 66799 need remove atom 66802 need remove atom 66804 need remove atom 66810 need remove atom 66825 need remove atom 66827 need remove atom 66835 need remove atom 66838 need remove atom 66840 need remove atom 66846 need remove atom 66861 need remove atom 66863 need remove atom 66871 need remove atom 66874 need remove atom 66876 need remove atom 66882 need remove atom 66897 need remove atom 66899 need remove atom 66907 need remove atom 66910 need remove atom 66912 need remove atom 66918 need remove atom 66933 need remove atom 66935 need remove atom 66943 need remove atom 66946 need remove atom 66948 need remove atom 66954 need remove atom 66969 need remove atom 66971 need remove atom 66979 need remove atom 66982 need remove atom 66984 need remove atom 66990 need remove atom 67005 need remove atom 67007 need remove atom 67015 need remove atom 67018 need remove atom 67020 need remove atom 67026 need remove atom 67041 need remove atom 67043 need remove atom 67051 need remove atom 67054 need remove atom 67056 need remove atom 67062 need remove atom 67077 need remove atom 67079 need remove atom 67087 need remove atom 67090 need remove atom 67092 need remove atom 67098 need remove atom 67113 need remove atom 67115 need remove atom 67123 need remove atom 67126 need remove atom 67128 need remove atom 67134 need remove atom 67149 need remove atom 67151 need remove atom 67159 need remove atom 67162 need remove atom 67164 need remove atom 67170 need remove atom 67185 need remove atom 67187 need remove atom 67195 need remove atom 67198 need remove atom 67200 need remove atom 67206 need remove atom 67221 need remove atom 67223 need remove atom 67231 need remove atom 67234 need remove atom 67236 need remove atom 67242 need remove atom 67257 need remove atom 67259 need remove atom 67267 need remove atom 67270 need remove atom 67272 need remove atom 67278 need remove atom 67293 need remove atom 67295 need remove atom 67303 need remove atom 67306 need remove atom 67308 need remove atom 67314 need remove atom 67329 need remove atom 67331 need remove atom 67339 need remove atom 67342 need remove atom 67344 need remove atom 67350 need remove atom 67365 need remove atom 67367 need remove atom 67375 need remove atom 67378 need remove atom 67380 need remove atom 67386 need remove atom 67401 need remove atom 67403 need remove atom 67411 need remove atom 67414 need remove atom 67416 need remove atom 67422 need remove atom 67437 need remove atom 67439 need remove atom 67447 need remove atom 67450 need remove atom 67452 need remove atom 67458 need remove atom 67473 need remove atom 67475 need remove atom 67483 need remove atom 67486 need remove atom 67488 need remove atom 67494 need remove atom 67509 need remove atom 67511 need remove atom 67519 need remove atom 67522 need remove atom 67524 need remove atom 67530 need remove atom 67545 need remove atom 67547 need remove atom 67555 need remove atom 67558 need remove atom 67560 need remove atom 67566 need remove atom 67581 need remove atom 67583 need remove atom 67591 need remove atom 67594 need remove atom 67596 need remove atom 67602 need remove atom 67617 need remove atom 67619 need remove atom 67627 need remove atom 67630 need remove atom 67632 need remove atom 67638 need remove atom 67653 need remove atom 67655 need remove atom 67663 need remove atom 67666 need remove atom 67668 need remove atom 67674 need remove atom 67689 need remove atom 67691 need remove atom 67699 need remove atom 67702 need remove atom 67704 need remove atom 67710 need remove atom 67725 need remove atom 67727 need remove atom 67735 need remove atom 67738 need remove atom 67740 need remove atom 67746 need remove atom 67761 need remove atom 67763 need remove atom 67771 need remove atom 67774 need remove atom 67776 need remove atom 67782 need remove atom 67797 need remove atom 67799 need remove atom 67807 need remove atom 67810 need remove atom 67812 need remove atom 67818 need remove atom 67833 need remove atom 67835 need remove atom 67843 need remove atom 67846 need remove atom 67848 need remove atom 67854 need remove atom 67869 need remove atom 67871 need remove atom 67879 need remove atom 67882 need remove atom 67884 need remove atom 67890 need remove atom 67905 need remove atom 67907 need remove atom 67915 need remove atom 67918 need remove atom 67920 need remove atom 67926 need remove atom 67941 need remove atom 67943 need remove atom 67951 need remove atom 67954 need remove atom 67956 need remove atom 67962 need remove atom 67977 need remove atom 67979 need remove atom 67987 need remove atom 67990 need remove atom 67992 need remove atom 67998 need remove atom 68013 need remove atom 68015 need remove atom 68023 need remove atom 68026 need remove atom 68028 need remove atom 68034 need remove atom 68049 need remove atom 68051 need remove atom 68059 need remove atom 68062 need remove atom 68064 need remove atom 68070 need remove atom 68085 need remove atom 68087 need remove atom 68095 need remove atom 68098 need remove atom 68100 need remove atom 68106 [I] need removenum=648 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2334805200e-01 1.0149386388e-01 -3.4990056289e-01 dub= -3.3910562277e-01 1.0149609252e-01 3.5623389820e-01 duc= 3.2334897615e-01 -1.0279162862e-01 -3.4990168673e-01 [I] overall tilt ux= -6.6245367477e-01 2.2286348291e-06 7.0613446110e-01 uy= 9.2414930924e-07 -2.0428549250e-01 -1.1238342997e-06 [I] storedr[0]= -1.4029248074e-02 -6.5299041880e-04 -1.5542374680e-02 [I] originally 132192 atoms [I] insert 0 atoms [I] now 132192 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 132192 atoms [I] remove 648 atoms [I] now 131544 atoms [I] NP=131544 n=131544 [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 19:45:42 2023 CPU time spent: 11.196227 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 20:16:20 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 19 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 60 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=164160 [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) = 0.0087719298245614 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.041666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [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= 8.7719298246e-03 -0.0000000000e+00 -4.1666666667e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=1.818773e+02 pxpb=0.000000e+00 pypb=2.707509e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 79939 need remove atom 79942 need remove atom 79944 need remove atom 79975 need remove atom 79978 need remove atom 79980 need remove atom 80011 need remove atom 80014 need remove atom 80016 need remove atom 80047 need remove atom 80050 need remove atom 80052 need remove atom 80073 need remove atom 80075 need remove atom 80083 need remove atom 80086 need remove atom 80088 need remove atom 80094 need remove atom 80109 need remove atom 80111 need remove atom 80119 need remove atom 80122 need remove atom 80124 need remove atom 80130 need remove atom 80145 need remove atom 80147 need remove atom 80155 need remove atom 80158 need remove atom 80160 need remove atom 80166 need remove atom 80181 need remove atom 80183 need remove atom 80191 need remove atom 80194 need remove atom 80196 need remove atom 80202 need remove atom 80217 need remove atom 80219 need remove atom 80227 need remove atom 80230 need remove atom 80232 need remove atom 80238 need remove atom 80253 need remove atom 80255 need remove atom 80263 need remove atom 80266 need remove atom 80268 need remove atom 80274 need remove atom 80289 need remove atom 80291 need remove atom 80299 need remove atom 80302 need remove atom 80304 need remove atom 80310 need remove atom 80325 need remove atom 80327 need remove atom 80335 need remove atom 80338 need remove atom 80340 need remove atom 80346 need remove atom 80361 need remove atom 80363 need remove atom 80371 need remove atom 80374 need remove atom 80376 need remove atom 80382 need remove atom 80397 need remove atom 80399 need remove atom 80407 need remove atom 80410 need remove atom 80412 need remove atom 80418 need remove atom 80433 need remove atom 80435 need remove atom 80443 need remove atom 80446 need remove atom 80448 need remove atom 80454 need remove atom 80469 need remove atom 80471 need remove atom 80479 need remove atom 80482 need remove atom 80484 need remove atom 80490 need remove atom 80505 need remove atom 80507 need remove atom 80515 need remove atom 80518 need remove atom 80520 need remove atom 80526 need remove atom 80541 need remove atom 80543 need remove atom 80551 need remove atom 80554 need remove atom 80556 need remove atom 80562 need remove atom 80577 need remove atom 80579 need remove atom 80587 need remove atom 80590 need remove atom 80592 need remove atom 80598 need remove atom 80613 need remove atom 80615 need remove atom 80623 need remove atom 80626 need remove atom 80628 need remove atom 80634 need remove atom 80649 need remove atom 80651 need remove atom 80659 need remove atom 80662 need remove atom 80664 need remove atom 80670 need remove atom 80685 need remove atom 80687 need remove atom 80695 need remove atom 80698 need remove atom 80700 need remove atom 80706 need remove atom 80721 need remove atom 80723 need remove atom 80731 need remove atom 80734 need remove atom 80736 need remove atom 80742 need remove atom 80757 need remove atom 80759 need remove atom 80767 need remove atom 80770 need remove atom 80772 need remove atom 80778 need remove atom 80793 need remove atom 80795 need remove atom 80803 need remove atom 80806 need remove atom 80808 need remove atom 80814 need remove atom 80829 need remove atom 80831 need remove atom 80839 need remove atom 80842 need remove atom 80844 need remove atom 80850 need remove atom 80865 need remove atom 80867 need remove atom 80875 need remove atom 80878 need remove atom 80880 need remove atom 80886 need remove atom 80901 need remove atom 80903 need remove atom 80911 need remove atom 80914 need remove atom 80916 need remove atom 80922 need remove atom 80937 need remove atom 80939 need remove atom 80947 need remove atom 80950 need remove atom 80952 need remove atom 80958 need remove atom 80973 need remove atom 80975 need remove atom 80983 need remove atom 80986 need remove atom 80988 need remove atom 80994 need remove atom 81009 need remove atom 81011 need remove atom 81019 need remove atom 81022 need remove atom 81024 need remove atom 81030 need remove atom 81045 need remove atom 81047 need remove atom 81055 need remove atom 81058 need remove atom 81060 need remove atom 81066 need remove atom 81081 need remove atom 81083 need remove atom 81091 need remove atom 81094 need remove atom 81096 need remove atom 81102 need remove atom 81117 need remove atom 81119 need remove atom 81127 need remove atom 81130 need remove atom 81132 need remove atom 81138 need remove atom 81153 need remove atom 81155 need remove atom 81163 need remove atom 81166 need remove atom 81168 need remove atom 81174 need remove atom 81189 need remove atom 81191 need remove atom 81199 need remove atom 81202 need remove atom 81204 need remove atom 81210 need remove atom 81225 need remove atom 81227 need remove atom 81235 need remove atom 81238 need remove atom 81240 need remove atom 81246 need remove atom 81261 need remove atom 81263 need remove atom 81271 need remove atom 81274 need remove atom 81276 need remove atom 81282 need remove atom 81297 need remove atom 81299 need remove atom 81307 need remove atom 81310 need remove atom 81312 need remove atom 81318 need remove atom 81333 need remove atom 81335 need remove atom 81343 need remove atom 81346 need remove atom 81348 need remove atom 81354 need remove atom 81369 need remove atom 81371 need remove atom 81379 need remove atom 81382 need remove atom 81384 need remove atom 81390 need remove atom 81405 need remove atom 81407 need remove atom 81415 need remove atom 81418 need remove atom 81420 need remove atom 81426 need remove atom 81441 need remove atom 81443 need remove atom 81451 need remove atom 81454 need remove atom 81456 need remove atom 81462 need remove atom 81477 need remove atom 81479 need remove atom 81487 need remove atom 81490 need remove atom 81492 need remove atom 81498 need remove atom 81513 need remove atom 81515 need remove atom 81523 need remove atom 81526 need remove atom 81528 need remove atom 81534 need remove atom 81549 need remove atom 81551 need remove atom 81559 need remove atom 81562 need remove atom 81564 need remove atom 81570 need remove atom 81585 need remove atom 81587 need remove atom 81595 need remove atom 81598 need remove atom 81600 need remove atom 81606 need remove atom 81621 need remove atom 81623 need remove atom 81631 need remove atom 81634 need remove atom 81636 need remove atom 81642 need remove atom 81657 need remove atom 81659 need remove atom 81667 need remove atom 81670 need remove atom 81672 need remove atom 81678 need remove atom 81693 need remove atom 81695 need remove atom 81703 need remove atom 81706 need remove atom 81708 need remove atom 81714 need remove atom 81729 need remove atom 81731 need remove atom 81739 need remove atom 81742 need remove atom 81744 need remove atom 81750 need remove atom 81765 need remove atom 81767 need remove atom 81775 need remove atom 81778 need remove atom 81780 need remove atom 81786 need remove atom 81801 need remove atom 81803 need remove atom 81811 need remove atom 81814 need remove atom 81816 need remove atom 81822 need remove atom 81837 need remove atom 81839 need remove atom 81847 need remove atom 81850 need remove atom 81852 need remove atom 81858 need remove atom 81873 need remove atom 81875 need remove atom 81883 need remove atom 81886 need remove atom 81888 need remove atom 81894 need remove atom 81909 need remove atom 81911 need remove atom 81919 need remove atom 81922 need remove atom 81924 need remove atom 81930 need remove atom 81945 need remove atom 81947 need remove atom 81955 need remove atom 81958 need remove atom 81960 need remove atom 81966 need remove atom 81981 need remove atom 81983 need remove atom 81991 need remove atom 81994 need remove atom 81996 need remove atom 82002 need remove atom 82017 need remove atom 82019 need remove atom 82027 need remove atom 82030 need remove atom 82032 need remove atom 82038 need remove atom 82053 need remove atom 82055 need remove atom 82063 need remove atom 82066 need remove atom 82068 need remove atom 82074 need remove atom 82089 need remove atom 82091 need remove atom 82099 need remove atom 82102 need remove atom 82104 need remove atom 82110 need remove atom 82125 need remove atom 82127 need remove atom 82135 need remove atom 82138 need remove atom 82140 need remove atom 82146 need remove atom 82161 need remove atom 82163 need remove atom 82171 need remove atom 82174 need remove atom 82176 need remove atom 82182 need remove atom 82197 need remove atom 82199 need remove atom 82207 need remove atom 82210 need remove atom 82212 need remove atom 82218 need remove atom 82233 need remove atom 82235 need remove atom 82243 need remove atom 82246 need remove atom 82248 need remove atom 82254 need remove atom 82269 need remove atom 82271 need remove atom 82279 need remove atom 82282 need remove atom 82284 need remove atom 82290 need remove atom 82305 need remove atom 82307 need remove atom 82315 need remove atom 82318 need remove atom 82320 need remove atom 82326 need remove atom 82341 need remove atom 82343 need remove atom 82351 need remove atom 82354 need remove atom 82356 need remove atom 82362 need remove atom 82377 need remove atom 82379 need remove atom 82387 need remove atom 82390 need remove atom 82392 need remove atom 82398 need remove atom 82413 need remove atom 82415 need remove atom 82423 need remove atom 82426 need remove atom 82428 need remove atom 82434 need remove atom 82449 need remove atom 82451 need remove atom 82459 need remove atom 82462 need remove atom 82464 need remove atom 82470 need remove atom 82485 need remove atom 82487 need remove atom 82495 need remove atom 82498 need remove atom 82500 need remove atom 82506 need remove atom 82521 need remove atom 82523 need remove atom 82531 need remove atom 82534 need remove atom 82536 need remove atom 82542 need remove atom 82557 need remove atom 82559 need remove atom 82567 need remove atom 82570 need remove atom 82572 need remove atom 82578 need remove atom 82593 need remove atom 82595 need remove atom 82603 need remove atom 82606 need remove atom 82608 need remove atom 82614 need remove atom 82629 need remove atom 82631 need remove atom 82639 need remove atom 82642 need remove atom 82644 need remove atom 82650 need remove atom 82665 need remove atom 82667 need remove atom 82675 need remove atom 82678 need remove atom 82680 need remove atom 82686 need remove atom 82701 need remove atom 82703 need remove atom 82711 need remove atom 82714 need remove atom 82716 need remove atom 82722 need remove atom 82737 need remove atom 82739 need remove atom 82747 need remove atom 82750 need remove atom 82752 need remove atom 82758 need remove atom 82773 need remove atom 82775 need remove atom 82783 need remove atom 82786 need remove atom 82788 need remove atom 82794 need remove atom 82809 need remove atom 82811 need remove atom 82819 need remove atom 82822 need remove atom 82824 need remove atom 82830 need remove atom 82845 need remove atom 82847 need remove atom 82855 need remove atom 82858 need remove atom 82860 need remove atom 82866 need remove atom 82881 need remove atom 82883 need remove atom 82891 need remove atom 82894 need remove atom 82896 need remove atom 82902 need remove atom 82917 need remove atom 82919 need remove atom 82927 need remove atom 82930 need remove atom 82932 need remove atom 82938 need remove atom 82953 need remove atom 82955 need remove atom 82963 need remove atom 82966 need remove atom 82968 need remove atom 82974 need remove atom 82989 need remove atom 82991 need remove atom 82999 need remove atom 83002 need remove atom 83004 need remove atom 83010 need remove atom 83025 need remove atom 83027 need remove atom 83035 need remove atom 83038 need remove atom 83040 need remove atom 83046 need remove atom 83061 need remove atom 83063 need remove atom 83071 need remove atom 83074 need remove atom 83076 need remove atom 83082 need remove atom 83097 need remove atom 83099 need remove atom 83107 need remove atom 83110 need remove atom 83112 need remove atom 83118 need remove atom 83133 need remove atom 83135 need remove atom 83143 need remove atom 83146 need remove atom 83148 need remove atom 83154 need remove atom 83169 need remove atom 83171 need remove atom 83179 need remove atom 83182 need remove atom 83184 need remove atom 83190 need remove atom 83205 need remove atom 83207 need remove atom 83215 need remove atom 83218 need remove atom 83220 need remove atom 83226 need remove atom 83241 need remove atom 83243 need remove atom 83251 need remove atom 83254 need remove atom 83256 need remove atom 83262 need remove atom 83277 need remove atom 83279 need remove atom 83287 need remove atom 83290 need remove atom 83292 need remove atom 83298 need remove atom 83313 need remove atom 83315 need remove atom 83323 need remove atom 83326 need remove atom 83328 need remove atom 83334 need remove atom 83349 need remove atom 83351 need remove atom 83359 need remove atom 83362 need remove atom 83364 need remove atom 83370 need remove atom 83385 need remove atom 83387 need remove atom 83395 need remove atom 83398 need remove atom 83400 need remove atom 83406 need remove atom 83421 need remove atom 83423 need remove atom 83431 need remove atom 83434 need remove atom 83436 need remove atom 83442 need remove atom 83457 need remove atom 83459 need remove atom 83467 need remove atom 83470 need remove atom 83472 need remove atom 83478 need remove atom 83493 need remove atom 83495 need remove atom 83503 need remove atom 83506 need remove atom 83508 need remove atom 83514 need remove atom 83529 need remove atom 83531 need remove atom 83539 need remove atom 83542 need remove atom 83544 need remove atom 83550 need remove atom 83565 need remove atom 83567 need remove atom 83575 need remove atom 83578 need remove atom 83580 need remove atom 83586 need remove atom 83601 need remove atom 83603 need remove atom 83611 need remove atom 83614 need remove atom 83616 need remove atom 83622 need remove atom 83637 need remove atom 83639 need remove atom 83647 need remove atom 83650 need remove atom 83652 need remove atom 83658 need remove atom 83673 need remove atom 83675 need remove atom 83683 need remove atom 83686 need remove atom 83688 need remove atom 83694 need remove atom 83709 need remove atom 83711 need remove atom 83719 need remove atom 83722 need remove atom 83724 need remove atom 83730 need remove atom 83745 need remove atom 83747 need remove atom 83755 need remove atom 83758 need remove atom 83760 need remove atom 83766 need remove atom 83781 need remove atom 83783 need remove atom 83791 need remove atom 83794 need remove atom 83796 need remove atom 83802 need remove atom 83817 need remove atom 83819 need remove atom 83827 need remove atom 83830 need remove atom 83832 need remove atom 83838 need remove atom 83853 need remove atom 83855 need remove atom 83863 need remove atom 83866 need remove atom 83868 need remove atom 83874 need remove atom 83889 need remove atom 83891 need remove atom 83899 need remove atom 83902 need remove atom 83904 need remove atom 83910 need remove atom 83925 need remove atom 83927 need remove atom 83935 need remove atom 83938 need remove atom 83940 need remove atom 83946 need remove atom 83961 need remove atom 83963 need remove atom 83971 need remove atom 83974 need remove atom 83976 need remove atom 83982 need remove atom 83997 need remove atom 83999 need remove atom 84007 need remove atom 84010 need remove atom 84012 need remove atom 84018 need remove atom 84033 need remove atom 84035 need remove atom 84043 need remove atom 84046 need remove atom 84048 need remove atom 84054 need remove atom 84069 need remove atom 84071 need remove atom 84079 need remove atom 84082 need remove atom 84084 need remove atom 84090 need remove atom 84105 need remove atom 84107 need remove atom 84115 need remove atom 84118 need remove atom 84120 need remove atom 84126 need remove atom 84141 need remove atom 84143 need remove atom 84151 need remove atom 84154 need remove atom 84156 need remove atom 84162 need remove atom 84177 need remove atom 84179 need remove atom 84187 need remove atom 84190 need remove atom 84192 need remove atom 84198 need remove atom 84213 need remove atom 84215 need remove atom 84223 need remove atom 84226 need remove atom 84228 need remove atom 84234 need remove atom 84249 need remove atom 84251 need remove atom 84270 need remove atom 84285 need remove atom 84287 need remove atom 84306 need remove atom 84321 need remove atom 84323 need remove atom 84342 need remove atom 84357 need remove atom 84359 need remove atom 84378 [I] need removenum=720 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2286597080e-01 1.0165765991e-01 -3.4899277028e-01 dub= -3.3857130216e-01 1.0165982954e-01 3.5519114002e-01 duc= 3.2286689918e-01 -1.0294356526e-01 -3.4899389254e-01 [I] overall tilt ux= -6.6143727296e-01 2.1696305442e-06 7.0418391030e-01 uy= 9.2837964999e-07 -2.0460122517e-01 -1.1222560260e-06 [I] storedr[0]= -1.3288853028e-02 -6.4660987343e-04 -1.3902013432e-02 [I] originally 164160 atoms [I] insert 0 atoms [I] now 164160 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 164160 atoms [I] remove 720 atoms [I] now 163440 atoms [I] NP=163440 n=163440 [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 20:16:35 2023 CPU time spent: 13.963110 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 21:06:14 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 20 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 64 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=230400 [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) = 0.0083333333333333 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.033333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [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= 8.3333333333e-03 -0.0000000000e+00 -3.3333333333e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=1.914498e+02 pxpb=0.000000e+00 pypb=2.888009e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 106563 need remove atom 106566 need remove atom 106567 need remove atom 106599 need remove atom 106602 need remove atom 106603 need remove atom 106635 need remove atom 106638 need remove atom 106639 need remove atom 106671 need remove atom 106674 need remove atom 106675 need remove atom 106707 need remove atom 106710 need remove atom 106711 need remove atom 106740 need remove atom 106743 need remove atom 106746 need remove atom 106747 need remove atom 106754 need remove atom 106757 need remove atom 106776 need remove atom 106779 need remove atom 106782 need remove atom 106783 need remove atom 106790 need remove atom 106793 need remove atom 106812 need remove atom 106815 need remove atom 106818 need remove atom 106819 need remove atom 106826 need remove atom 106829 need remove atom 106848 need remove atom 106851 need remove atom 106854 need remove atom 106855 need remove atom 106862 need remove atom 106865 need remove atom 106884 need remove atom 106887 need remove atom 106890 need remove atom 106891 need remove atom 106898 need remove atom 106901 need remove atom 106920 need remove atom 106923 need remove atom 106926 need remove atom 106927 need remove atom 106934 need remove atom 106937 need remove atom 106956 need remove atom 106959 need remove atom 106962 need remove atom 106963 need remove atom 106970 need remove atom 106973 need remove atom 106992 need remove atom 106995 need remove atom 106998 need remove atom 106999 need remove atom 107006 need remove atom 107009 need remove atom 107028 need remove atom 107031 need remove atom 107034 need remove atom 107035 need remove atom 107042 need remove atom 107045 need remove atom 107064 need remove atom 107067 need remove atom 107070 need remove atom 107071 need remove atom 107078 need remove atom 107081 need remove atom 107100 need remove atom 107103 need remove atom 107106 need remove atom 107107 need remove atom 107114 need remove atom 107117 need remove atom 107136 need remove atom 107139 need remove atom 107142 need remove atom 107143 need remove atom 107150 need remove atom 107153 need remove atom 107172 need remove atom 107175 need remove atom 107178 need remove atom 107179 need remove atom 107186 need remove atom 107189 need remove atom 107208 need remove atom 107211 need remove atom 107214 need remove atom 107215 need remove atom 107222 need remove atom 107225 need remove atom 107244 need remove atom 107247 need remove atom 107250 need remove atom 107251 need remove atom 107258 need remove atom 107261 need remove atom 107280 need remove atom 107283 need remove atom 107286 need remove atom 107287 need remove atom 107294 need remove atom 107297 need remove atom 107316 need remove atom 107319 need remove atom 107322 need remove atom 107323 need remove atom 107330 need remove atom 107333 need remove atom 107352 need remove atom 107355 need remove atom 107358 need remove atom 107359 need remove atom 107366 need remove atom 107369 need remove atom 107388 need remove atom 107391 need remove atom 107394 need remove atom 107395 need remove atom 107402 need remove atom 107405 need remove atom 107424 need remove atom 107427 need remove atom 107430 need remove atom 107431 need remove atom 107438 need remove atom 107441 need remove atom 107460 need remove atom 107463 need remove atom 107466 need remove atom 107467 need remove atom 107474 need remove atom 107477 need remove atom 107496 need remove atom 107499 need remove atom 107502 need remove atom 107503 need remove atom 107510 need remove atom 107513 need remove atom 107532 need remove atom 107535 need remove atom 107538 need remove atom 107539 need remove atom 107546 need remove atom 107549 need remove atom 107568 need remove atom 107571 need remove atom 107574 need remove atom 107575 need remove atom 107582 need remove atom 107585 need remove atom 107604 need remove atom 107607 need remove atom 107610 need remove atom 107611 need remove atom 107618 need remove atom 107621 need remove atom 107640 need remove atom 107643 need remove atom 107646 need remove atom 107647 need remove atom 107654 need remove atom 107657 need remove atom 107676 need remove atom 107679 need remove atom 107682 need remove atom 107683 need remove atom 107690 need remove atom 107693 need remove atom 107712 need remove atom 107715 need remove atom 107718 need remove atom 107719 need remove atom 107726 need remove atom 107729 need remove atom 107748 need remove atom 107751 need remove atom 107754 need remove atom 107755 need remove atom 107762 need remove atom 107765 need remove atom 107784 need remove atom 107787 need remove atom 107790 need remove atom 107791 need remove atom 107798 need remove atom 107801 need remove atom 107820 need remove atom 107823 need remove atom 107826 need remove atom 107827 need remove atom 107834 need remove atom 107837 need remove atom 107856 need remove atom 107859 need remove atom 107862 need remove atom 107863 need remove atom 107870 need remove atom 107873 need remove atom 107892 need remove atom 107895 need remove atom 107898 need remove atom 107899 need remove atom 107906 need remove atom 107909 need remove atom 107928 need remove atom 107931 need remove atom 107934 need remove atom 107935 need remove atom 107942 need remove atom 107945 need remove atom 107964 need remove atom 107967 need remove atom 107970 need remove atom 107971 need remove atom 107978 need remove atom 107981 need remove atom 108000 need remove atom 108003 need remove atom 108006 need remove atom 108007 need remove atom 108014 need remove atom 108017 need remove atom 108036 need remove atom 108039 need remove atom 108042 need remove atom 108043 need remove atom 108050 need remove atom 108053 need remove atom 108072 need remove atom 108075 need remove atom 108078 need remove atom 108079 need remove atom 108086 need remove atom 108089 need remove atom 108108 need remove atom 108111 need remove atom 108114 need remove atom 108115 need remove atom 108122 need remove atom 108125 need remove atom 108144 need remove atom 108147 need remove atom 108150 need remove atom 108151 need remove atom 108158 need remove atom 108161 need remove atom 108180 need remove atom 108183 need remove atom 108186 need remove atom 108187 need remove atom 108194 need remove atom 108197 need remove atom 108216 need remove atom 108219 need remove atom 108222 need remove atom 108223 need remove atom 108230 need remove atom 108233 need remove atom 108252 need remove atom 108255 need remove atom 108258 need remove atom 108259 need remove atom 108266 need remove atom 108269 need remove atom 108288 need remove atom 108291 need remove atom 108294 need remove atom 108295 need remove atom 108302 need remove atom 108305 need remove atom 108324 need remove atom 108327 need remove atom 108330 need remove atom 108331 need remove atom 108338 need remove atom 108341 need remove atom 108360 need remove atom 108363 need remove atom 108366 need remove atom 108367 need remove atom 108374 need remove atom 108377 need remove atom 108396 need remove atom 108399 need remove atom 108402 need remove atom 108403 need remove atom 108410 need remove atom 108413 need remove atom 108432 need remove atom 108435 need remove atom 108438 need remove atom 108439 need remove atom 108446 need remove atom 108449 need remove atom 108468 need remove atom 108471 need remove atom 108474 need remove atom 108475 need remove atom 108482 need remove atom 108485 need remove atom 108504 need remove atom 108507 need remove atom 108510 need remove atom 108511 need remove atom 108518 need remove atom 108521 need remove atom 108540 need remove atom 108543 need remove atom 108546 need remove atom 108547 need remove atom 108554 need remove atom 108557 need remove atom 108576 need remove atom 108579 need remove atom 108582 need remove atom 108583 need remove atom 108590 need remove atom 108593 need remove atom 108612 need remove atom 108615 need remove atom 108618 need remove atom 108619 need remove atom 108626 need remove atom 108629 need remove atom 108648 need remove atom 108651 need remove atom 108654 need remove atom 108655 need remove atom 108662 need remove atom 108665 need remove atom 108684 need remove atom 108687 need remove atom 108690 need remove atom 108691 need remove atom 108698 need remove atom 108701 need remove atom 108720 need remove atom 108723 need remove atom 108726 need remove atom 108727 need remove atom 108734 need remove atom 108737 need remove atom 108756 need remove atom 108759 need remove atom 108762 need remove atom 108763 need remove atom 108770 need remove atom 108773 need remove atom 108792 need remove atom 108795 need remove atom 108798 need remove atom 108799 need remove atom 108806 need remove atom 108809 need remove atom 108828 need remove atom 108831 need remove atom 108834 need remove atom 108835 need remove atom 108842 need remove atom 108845 need remove atom 108864 need remove atom 108867 need remove atom 108870 need remove atom 108871 need remove atom 108878 need remove atom 108881 need remove atom 108900 need remove atom 108903 need remove atom 108906 need remove atom 108907 need remove atom 108914 need remove atom 108917 need remove atom 108936 need remove atom 108939 need remove atom 108942 need remove atom 108943 need remove atom 108950 need remove atom 108953 need remove atom 108972 need remove atom 108975 need remove atom 108978 need remove atom 108979 need remove atom 108986 need remove atom 108989 need remove atom 109008 need remove atom 109011 need remove atom 109014 need remove atom 109015 need remove atom 109022 need remove atom 109025 need remove atom 109044 need remove atom 109047 need remove atom 109050 need remove atom 109051 need remove atom 109058 need remove atom 109061 need remove atom 109080 need remove atom 109083 need remove atom 109086 need remove atom 109087 need remove atom 109094 need remove atom 109097 need remove atom 109116 need remove atom 109119 need remove atom 109122 need remove atom 109123 need remove atom 109130 need remove atom 109133 need remove atom 109152 need remove atom 109155 need remove atom 109158 need remove atom 109159 need remove atom 109166 need remove atom 109169 need remove atom 109188 need remove atom 109191 need remove atom 109194 need remove atom 109195 need remove atom 109202 need remove atom 109205 need remove atom 109224 need remove atom 109227 need remove atom 109230 need remove atom 109231 need remove atom 109238 need remove atom 109241 need remove atom 109260 need remove atom 109263 need remove atom 109266 need remove atom 109267 need remove atom 109274 need remove atom 109277 need remove atom 109296 need remove atom 109299 need remove atom 109302 need remove atom 109303 need remove atom 109310 need remove atom 109313 need remove atom 109332 need remove atom 109335 need remove atom 109338 need remove atom 109339 need remove atom 109346 need remove atom 109349 need remove atom 109368 need remove atom 109371 need remove atom 109374 need remove atom 109375 need remove atom 109382 need remove atom 109385 need remove atom 109404 need remove atom 109407 need remove atom 109410 need remove atom 109411 need remove atom 109418 need remove atom 109421 need remove atom 109440 need remove atom 109443 need remove atom 109446 need remove atom 109447 need remove atom 109454 need remove atom 109457 need remove atom 109476 need remove atom 109479 need remove atom 109482 need remove atom 109483 need remove atom 109490 need remove atom 109493 need remove atom 109512 need remove atom 109515 need remove atom 109518 need remove atom 109519 need remove atom 109526 need remove atom 109529 need remove atom 109548 need remove atom 109551 need remove atom 109554 need remove atom 109555 need remove atom 109562 need remove atom 109565 need remove atom 109584 need remove atom 109587 need remove atom 109590 need remove atom 109591 need remove atom 109598 need remove atom 109601 need remove atom 109620 need remove atom 109623 need remove atom 109626 need remove atom 109627 need remove atom 109634 need remove atom 109637 need remove atom 109656 need remove atom 109659 need remove atom 109662 need remove atom 109663 need remove atom 109670 need remove atom 109673 need remove atom 109692 need remove atom 109695 need remove atom 109698 need remove atom 109699 need remove atom 109706 need remove atom 109709 need remove atom 109728 need remove atom 109731 need remove atom 109734 need remove atom 109735 need remove atom 109742 need remove atom 109745 need remove atom 109764 need remove atom 109767 need remove atom 109770 need remove atom 109771 need remove atom 109778 need remove atom 109781 need remove atom 109800 need remove atom 109803 need remove atom 109806 need remove atom 109807 need remove atom 109814 need remove atom 109817 need remove atom 109836 need remove atom 109839 need remove atom 109842 need remove atom 109843 need remove atom 109850 need remove atom 109853 need remove atom 109872 need remove atom 109875 need remove atom 109878 need remove atom 109879 need remove atom 109886 need remove atom 109889 need remove atom 109908 need remove atom 109911 need remove atom 109914 need remove atom 109915 need remove atom 109922 need remove atom 109925 need remove atom 109944 need remove atom 109947 need remove atom 109950 need remove atom 109951 need remove atom 109958 need remove atom 109961 need remove atom 109980 need remove atom 109983 need remove atom 109986 need remove atom 109987 need remove atom 109994 need remove atom 109997 need remove atom 110016 need remove atom 110019 need remove atom 110022 need remove atom 110023 need remove atom 110030 need remove atom 110033 need remove atom 110052 need remove atom 110055 need remove atom 110058 need remove atom 110059 need remove atom 110066 need remove atom 110069 need remove atom 110088 need remove atom 110091 need remove atom 110094 need remove atom 110095 need remove atom 110102 need remove atom 110105 need remove atom 110124 need remove atom 110127 need remove atom 110130 need remove atom 110131 need remove atom 110138 need remove atom 110141 need remove atom 110160 need remove atom 110163 need remove atom 110166 need remove atom 110167 need remove atom 110174 need remove atom 110177 need remove atom 110196 need remove atom 110199 need remove atom 110202 need remove atom 110203 need remove atom 110210 need remove atom 110213 need remove atom 110232 need remove atom 110235 need remove atom 110238 need remove atom 110239 need remove atom 110246 need remove atom 110249 need remove atom 110268 need remove atom 110271 need remove atom 110274 need remove atom 110275 need remove atom 110282 need remove atom 110285 need remove atom 110304 need remove atom 110307 need remove atom 110310 need remove atom 110311 need remove atom 110318 need remove atom 110321 need remove atom 110340 need remove atom 110343 need remove atom 110346 need remove atom 110347 need remove atom 110354 need remove atom 110357 need remove atom 110376 need remove atom 110379 need remove atom 110382 need remove atom 110383 need remove atom 110390 need remove atom 110393 need remove atom 110412 need remove atom 110415 need remove atom 110418 need remove atom 110419 need remove atom 110426 need remove atom 110429 need remove atom 110448 need remove atom 110451 need remove atom 110454 need remove atom 110455 need remove atom 110462 need remove atom 110465 need remove atom 110484 need remove atom 110487 need remove atom 110490 need remove atom 110491 need remove atom 110498 need remove atom 110501 need remove atom 110520 need remove atom 110523 need remove atom 110526 need remove atom 110527 need remove atom 110534 need remove atom 110537 need remove atom 110556 need remove atom 110559 need remove atom 110562 need remove atom 110563 need remove atom 110570 need remove atom 110573 need remove atom 110592 need remove atom 110595 need remove atom 110598 need remove atom 110599 need remove atom 110606 need remove atom 110609 need remove atom 110628 need remove atom 110631 need remove atom 110634 need remove atom 110635 need remove atom 110642 need remove atom 110645 need remove atom 110664 need remove atom 110667 need remove atom 110670 need remove atom 110671 need remove atom 110678 need remove atom 110681 need remove atom 110700 need remove atom 110703 need remove atom 110706 need remove atom 110707 need remove atom 110714 need remove atom 110717 need remove atom 110736 need remove atom 110739 need remove atom 110742 need remove atom 110743 need remove atom 110750 need remove atom 110753 need remove atom 110772 need remove atom 110775 need remove atom 110778 need remove atom 110779 need remove atom 110786 need remove atom 110789 need remove atom 110808 need remove atom 110811 need remove atom 110814 need remove atom 110815 need remove atom 110822 need remove atom 110825 need remove atom 110844 need remove atom 110847 need remove atom 110850 need remove atom 110851 need remove atom 110858 need remove atom 110861 need remove atom 110880 need remove atom 110883 need remove atom 110886 need remove atom 110887 need remove atom 110894 need remove atom 110897 need remove atom 110916 need remove atom 110919 need remove atom 110922 need remove atom 110923 need remove atom 110930 need remove atom 110933 need remove atom 110952 need remove atom 110955 need remove atom 110958 need remove atom 110959 need remove atom 110966 need remove atom 110969 need remove atom 110988 need remove atom 110991 need remove atom 110994 need remove atom 110995 need remove atom 111002 need remove atom 111005 need remove atom 111024 need remove atom 111027 need remove atom 111030 need remove atom 111031 need remove atom 111038 need remove atom 111041 need remove atom 111060 need remove atom 111063 need remove atom 111066 need remove atom 111067 need remove atom 111074 need remove atom 111077 need remove atom 111096 need remove atom 111099 need remove atom 111102 need remove atom 111103 need remove atom 111110 need remove atom 111113 need remove atom 111132 need remove atom 111135 need remove atom 111138 need remove atom 111139 need remove atom 111146 need remove atom 111149 need remove atom 111168 need remove atom 111171 need remove atom 111174 need remove atom 111175 need remove atom 111182 need remove atom 111185 need remove atom 111204 need remove atom 111207 need remove atom 111210 need remove atom 111211 need remove atom 111218 need remove atom 111221 need remove atom 111240 need remove atom 111243 need remove atom 111246 need remove atom 111247 need remove atom 111254 need remove atom 111257 need remove atom 111276 need remove atom 111279 need remove atom 111282 need remove atom 111283 need remove atom 111290 need remove atom 111293 need remove atom 111312 need remove atom 111315 need remove atom 111318 need remove atom 111319 need remove atom 111326 need remove atom 111329 need remove atom 111348 need remove atom 111351 need remove atom 111354 need remove atom 111355 need remove atom 111362 need remove atom 111365 need remove atom 111384 need remove atom 111387 need remove atom 111390 need remove atom 111391 need remove atom 111398 need remove atom 111401 need remove atom 111420 need remove atom 111423 need remove atom 111426 need remove atom 111427 need remove atom 111434 need remove atom 111437 need remove atom 111456 need remove atom 111459 need remove atom 111462 need remove atom 111463 need remove atom 111470 need remove atom 111473 need remove atom 111492 need remove atom 111495 need remove atom 111498 need remove atom 111499 need remove atom 111506 need remove atom 111509 need remove atom 111528 need remove atom 111531 need remove atom 111534 need remove atom 111535 need remove atom 111542 need remove atom 111545 need remove atom 111564 need remove atom 111567 need remove atom 111570 need remove atom 111571 need remove atom 111578 need remove atom 111581 need remove atom 111600 need remove atom 111603 need remove atom 111606 need remove atom 111607 need remove atom 111614 need remove atom 111617 need remove atom 111636 need remove atom 111639 need remove atom 111642 need remove atom 111643 need remove atom 111650 need remove atom 111653 need remove atom 111672 need remove atom 111675 need remove atom 111678 need remove atom 111679 need remove atom 111686 need remove atom 111689 need remove atom 111708 need remove atom 111711 need remove atom 111714 need remove atom 111715 need remove atom 111722 need remove atom 111725 need remove atom 111744 need remove atom 111747 need remove atom 111750 need remove atom 111751 need remove atom 111758 need remove atom 111761 need remove atom 111780 need remove atom 111783 need remove atom 111786 need remove atom 111787 need remove atom 111794 need remove atom 111797 need remove atom 111816 need remove atom 111819 need remove atom 111822 need remove atom 111823 need remove atom 111830 need remove atom 111833 need remove atom 111852 need remove atom 111855 need remove atom 111858 need remove atom 111859 need remove atom 111866 need remove atom 111869 need remove atom 111888 need remove atom 111891 need remove atom 111894 need remove atom 111895 need remove atom 111902 need remove atom 111905 need remove atom 111924 need remove atom 111927 need remove atom 111930 need remove atom 111931 need remove atom 111938 need remove atom 111941 need remove atom 111960 need remove atom 111963 need remove atom 111966 need remove atom 111967 need remove atom 111974 need remove atom 111977 need remove atom 111996 need remove atom 111999 need remove atom 112002 need remove atom 112003 need remove atom 112010 need remove atom 112013 need remove atom 112032 need remove atom 112035 need remove atom 112038 need remove atom 112039 need remove atom 112046 need remove atom 112049 need remove atom 112068 need remove atom 112071 need remove atom 112074 need remove atom 112075 need remove atom 112082 need remove atom 112085 need remove atom 112104 need remove atom 112107 need remove atom 112110 need remove atom 112111 need remove atom 112118 need remove atom 112121 need remove atom 112140 need remove atom 112143 need remove atom 112146 need remove atom 112147 need remove atom 112154 need remove atom 112157 need remove atom 112176 need remove atom 112179 need remove atom 112182 need remove atom 112183 need remove atom 112190 need remove atom 112193 need remove atom 112212 need remove atom 112215 need remove atom 112218 need remove atom 112219 need remove atom 112226 need remove atom 112229 need remove atom 112248 need remove atom 112251 need remove atom 112254 need remove atom 112255 need remove atom 112262 need remove atom 112265 need remove atom 112284 need remove atom 112287 need remove atom 112290 need remove atom 112291 need remove atom 112298 need remove atom 112301 need remove atom 112320 need remove atom 112334 need remove atom 112337 need remove atom 112356 need remove atom 112370 need remove atom 112373 need remove atom 112392 need remove atom 112406 need remove atom 112409 need remove atom 112428 need remove atom 112442 need remove atom 112445 need remove atom 112464 need remove atom 112478 need remove atom 112481 [I] need removenum=960 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2395054366e-01 1.0128763616e-01 -3.5104011524e-01 dub= -3.3977206363e-01 1.0128993760e-01 3.5754253655e-01 duc= 3.2395146243e-01 -1.0260031086e-01 -3.5104124097e-01 [I] overall tilt ux= -6.6372260729e-01 2.3014472685e-06 7.0858265179e-01 uy= 9.1876542446e-07 -2.0388794702e-01 -1.1257295490e-06 [I] storedr[0]= -1.3215371801e-02 -6.5966640170e-04 -1.2475056028e-02 [I] originally 230400 atoms [I] insert 0 atoms [I] now 230400 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 230400 atoms [I] remove 960 atoms [I] now 229440 atoms [I] NP=229440 n=229440 [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 21:06:36 2023 CPU time spent: 19.598992 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 22:09:34 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 22 [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) = 4 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=277200 [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) = -0.033333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [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 -3.3333333333e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=2.105948e+02 pxpb=0.000000e+00 pypb=3.158760e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 129240 need remove atom 129243 need remove atom 129246 need remove atom 129247 need remove atom 129254 need remove atom 129257 need remove atom 129276 need remove atom 129279 need remove atom 129282 need remove atom 129283 need remove atom 129290 need remove atom 129293 need remove atom 129312 need remove atom 129315 need remove atom 129318 need remove atom 129319 need remove atom 129326 need remove atom 129329 need remove atom 129348 need remove atom 129351 need remove atom 129354 need remove atom 129355 need remove atom 129362 need remove atom 129365 need remove atom 129384 need remove atom 129387 need remove atom 129390 need remove atom 129391 need remove atom 129398 need remove atom 129401 need remove atom 129420 need remove atom 129423 need remove atom 129426 need remove atom 129427 need remove atom 129434 need remove atom 129437 need remove atom 129456 need remove atom 129459 need remove atom 129462 need remove atom 129463 need remove atom 129470 need remove atom 129473 need remove atom 129492 need remove atom 129495 need remove atom 129498 need remove atom 129499 need remove atom 129506 need remove atom 129509 need remove atom 129528 need remove atom 129531 need remove atom 129534 need remove atom 129535 need remove atom 129542 need remove atom 129545 need remove atom 129564 need remove atom 129567 need remove atom 129570 need remove atom 129571 need remove atom 129578 need remove atom 129581 need remove atom 129600 need remove atom 129603 need remove atom 129606 need remove atom 129607 need remove atom 129614 need remove atom 129617 need remove atom 129636 need remove atom 129639 need remove atom 129642 need remove atom 129643 need remove atom 129650 need remove atom 129653 need remove atom 129672 need remove atom 129675 need remove atom 129678 need remove atom 129679 need remove atom 129686 need remove atom 129689 need remove atom 129708 need remove atom 129711 need remove atom 129714 need remove atom 129715 need remove atom 129722 need remove atom 129725 need remove atom 129744 need remove atom 129747 need remove atom 129750 need remove atom 129751 need remove atom 129758 need remove atom 129761 need remove atom 129780 need remove atom 129783 need remove atom 129786 need remove atom 129787 need remove atom 129794 need remove atom 129797 need remove atom 129816 need remove atom 129819 need remove atom 129822 need remove atom 129823 need remove atom 129830 need remove atom 129833 need remove atom 129852 need remove atom 129855 need remove atom 129858 need remove atom 129859 need remove atom 129866 need remove atom 129869 need remove atom 129888 need remove atom 129891 need remove atom 129894 need remove atom 129895 need remove atom 129902 need remove atom 129905 need remove atom 129924 need remove atom 129927 need remove atom 129930 need remove atom 129931 need remove atom 129938 need remove atom 129941 need remove atom 129960 need remove atom 129963 need remove atom 129966 need remove atom 129967 need remove atom 129974 need remove atom 129977 need remove atom 129996 need remove atom 129999 need remove atom 130002 need remove atom 130003 need remove atom 130010 need remove atom 130013 need remove atom 130032 need remove atom 130035 need remove atom 130038 need remove atom 130039 need remove atom 130046 need remove atom 130049 need remove atom 130068 need remove atom 130071 need remove atom 130074 need remove atom 130075 need remove atom 130082 need remove atom 130085 need remove atom 130104 need remove atom 130107 need remove atom 130110 need remove atom 130111 need remove atom 130118 need remove atom 130121 need remove atom 130140 need remove atom 130143 need remove atom 130146 need remove atom 130147 need remove atom 130154 need remove atom 130157 need remove atom 130176 need remove atom 130179 need remove atom 130182 need remove atom 130183 need remove atom 130190 need remove atom 130193 need remove atom 130212 need remove atom 130215 need remove atom 130218 need remove atom 130219 need remove atom 130226 need remove atom 130229 need remove atom 130248 need remove atom 130251 need remove atom 130254 need remove atom 130255 need remove atom 130262 need remove atom 130265 need remove atom 130284 need remove atom 130287 need remove atom 130290 need remove atom 130291 need remove atom 130298 need remove atom 130301 need remove atom 130320 need remove atom 130323 need remove atom 130326 need remove atom 130327 need remove atom 130334 need remove atom 130337 need remove atom 130356 need remove atom 130359 need remove atom 130362 need remove atom 130363 need remove atom 130370 need remove atom 130373 need remove atom 130392 need remove atom 130395 need remove atom 130398 need remove atom 130399 need remove atom 130406 need remove atom 130409 need remove atom 130428 need remove atom 130431 need remove atom 130434 need remove atom 130435 need remove atom 130442 need remove atom 130445 need remove atom 130464 need remove atom 130467 need remove atom 130470 need remove atom 130471 need remove atom 130478 need remove atom 130481 need remove atom 130500 need remove atom 130503 need remove atom 130506 need remove atom 130507 need remove atom 130514 need remove atom 130517 need remove atom 130536 need remove atom 130539 need remove atom 130542 need remove atom 130543 need remove atom 130550 need remove atom 130553 need remove atom 130572 need remove atom 130575 need remove atom 130578 need remove atom 130579 need remove atom 130586 need remove atom 130589 need remove atom 130608 need remove atom 130611 need remove atom 130614 need remove atom 130615 need remove atom 130622 need remove atom 130625 need remove atom 130644 need remove atom 130647 need remove atom 130650 need remove atom 130651 need remove atom 130658 need remove atom 130661 need remove atom 130680 need remove atom 130683 need remove atom 130686 need remove atom 130687 need remove atom 130694 need remove atom 130697 need remove atom 130716 need remove atom 130719 need remove atom 130722 need remove atom 130723 need remove atom 130730 need remove atom 130733 need remove atom 130752 need remove atom 130755 need remove atom 130758 need remove atom 130759 need remove atom 130766 need remove atom 130769 need remove atom 130788 need remove atom 130791 need remove atom 130794 need remove atom 130795 need remove atom 130802 need remove atom 130805 need remove atom 130824 need remove atom 130827 need remove atom 130830 need remove atom 130831 need remove atom 130838 need remove atom 130841 need remove atom 130860 need remove atom 130863 need remove atom 130866 need remove atom 130867 need remove atom 130874 need remove atom 130877 need remove atom 130896 need remove atom 130899 need remove atom 130902 need remove atom 130903 need remove atom 130910 need remove atom 130913 need remove atom 130932 need remove atom 130935 need remove atom 130938 need remove atom 130939 need remove atom 130946 need remove atom 130949 need remove atom 130968 need remove atom 130971 need remove atom 130974 need remove atom 130975 need remove atom 130982 need remove atom 130985 need remove atom 131004 need remove atom 131007 need remove atom 131010 need remove atom 131011 need remove atom 131018 need remove atom 131021 need remove atom 131040 need remove atom 131043 need remove atom 131046 need remove atom 131047 need remove atom 131054 need remove atom 131057 need remove atom 131076 need remove atom 131079 need remove atom 131082 need remove atom 131083 need remove atom 131090 need remove atom 131093 need remove atom 131112 need remove atom 131115 need remove atom 131118 need remove atom 131119 need remove atom 131126 need remove atom 131129 need remove atom 131148 need remove atom 131151 need remove atom 131154 need remove atom 131155 need remove atom 131162 need remove atom 131165 need remove atom 131184 need remove atom 131187 need remove atom 131190 need remove atom 131191 need remove atom 131198 need remove atom 131201 need remove atom 131220 need remove atom 131223 need remove atom 131226 need remove atom 131227 need remove atom 131234 need remove atom 131237 need remove atom 131256 need remove atom 131259 need remove atom 131262 need remove atom 131263 need remove atom 131270 need remove atom 131273 need remove atom 131292 need remove atom 131295 need remove atom 131298 need remove atom 131299 need remove atom 131306 need remove atom 131309 need remove atom 131328 need remove atom 131331 need remove atom 131334 need remove atom 131335 need remove atom 131342 need remove atom 131345 need remove atom 131364 need remove atom 131367 need remove atom 131370 need remove atom 131371 need remove atom 131378 need remove atom 131381 need remove atom 131400 need remove atom 131403 need remove atom 131406 need remove atom 131407 need remove atom 131414 need remove atom 131417 need remove atom 131436 need remove atom 131439 need remove atom 131442 need remove atom 131443 need remove atom 131450 need remove atom 131453 need remove atom 131472 need remove atom 131475 need remove atom 131478 need remove atom 131479 need remove atom 131486 need remove atom 131489 need remove atom 131508 need remove atom 131511 need remove atom 131514 need remove atom 131515 need remove atom 131522 need remove atom 131525 need remove atom 131544 need remove atom 131547 need remove atom 131550 need remove atom 131551 need remove atom 131558 need remove atom 131561 need remove atom 131580 need remove atom 131583 need remove atom 131586 need remove atom 131587 need remove atom 131594 need remove atom 131597 need remove atom 131616 need remove atom 131619 need remove atom 131622 need remove atom 131623 need remove atom 131630 need remove atom 131633 need remove atom 131652 need remove atom 131655 need remove atom 131658 need remove atom 131659 need remove atom 131666 need remove atom 131669 need remove atom 131688 need remove atom 131691 need remove atom 131694 need remove atom 131695 need remove atom 131702 need remove atom 131705 need remove atom 131724 need remove atom 131727 need remove atom 131730 need remove atom 131731 need remove atom 131738 need remove atom 131741 need remove atom 131760 need remove atom 131763 need remove atom 131766 need remove atom 131767 need remove atom 131774 need remove atom 131777 need remove atom 131796 need remove atom 131799 need remove atom 131802 need remove atom 131803 need remove atom 131810 need remove atom 131813 need remove atom 131832 need remove atom 131835 need remove atom 131838 need remove atom 131839 need remove atom 131846 need remove atom 131849 need remove atom 131868 need remove atom 131871 need remove atom 131874 need remove atom 131875 need remove atom 131882 need remove atom 131885 need remove atom 131904 need remove atom 131907 need remove atom 131910 need remove atom 131911 need remove atom 131918 need remove atom 131921 need remove atom 131940 need remove atom 131943 need remove atom 131946 need remove atom 131947 need remove atom 131954 need remove atom 131957 need remove atom 131976 need remove atom 131979 need remove atom 131982 need remove atom 131983 need remove atom 131990 need remove atom 131993 need remove atom 132012 need remove atom 132015 need remove atom 132018 need remove atom 132019 need remove atom 132026 need remove atom 132029 need remove atom 132048 need remove atom 132051 need remove atom 132054 need remove atom 132055 need remove atom 132062 need remove atom 132065 need remove atom 132084 need remove atom 132087 need remove atom 132090 need remove atom 132091 need remove atom 132098 need remove atom 132101 need remove atom 132120 need remove atom 132123 need remove atom 132126 need remove atom 132127 need remove atom 132134 need remove atom 132137 need remove atom 132156 need remove atom 132159 need remove atom 132162 need remove atom 132163 need remove atom 132170 need remove atom 132173 need remove atom 132192 need remove atom 132195 need remove atom 132198 need remove atom 132199 need remove atom 132206 need remove atom 132209 need remove atom 132228 need remove atom 132231 need remove atom 132234 need remove atom 132235 need remove atom 132242 need remove atom 132245 need remove atom 132264 need remove atom 132267 need remove atom 132270 need remove atom 132271 need remove atom 132278 need remove atom 132281 need remove atom 132300 need remove atom 132303 need remove atom 132306 need remove atom 132307 need remove atom 132314 need remove atom 132317 need remove atom 132336 need remove atom 132339 need remove atom 132342 need remove atom 132343 need remove atom 132350 need remove atom 132353 need remove atom 132372 need remove atom 132375 need remove atom 132378 need remove atom 132379 need remove atom 132386 need remove atom 132389 need remove atom 132408 need remove atom 132411 need remove atom 132414 need remove atom 132415 need remove atom 132422 need remove atom 132425 need remove atom 132444 need remove atom 132447 need remove atom 132450 need remove atom 132451 need remove atom 132458 need remove atom 132461 need remove atom 132480 need remove atom 132483 need remove atom 132486 need remove atom 132487 need remove atom 132494 need remove atom 132497 need remove atom 132516 need remove atom 132519 need remove atom 132522 need remove atom 132523 need remove atom 132530 need remove atom 132533 need remove atom 132552 need remove atom 132555 need remove atom 132558 need remove atom 132559 need remove atom 132566 need remove atom 132569 need remove atom 132588 need remove atom 132591 need remove atom 132594 need remove atom 132595 need remove atom 132602 need remove atom 132605 need remove atom 132624 need remove atom 132627 need remove atom 132630 need remove atom 132631 need remove atom 132638 need remove atom 132641 need remove atom 132660 need remove atom 132663 need remove atom 132666 need remove atom 132667 need remove atom 132674 need remove atom 132677 need remove atom 132696 need remove atom 132699 need remove atom 132702 need remove atom 132703 need remove atom 132710 need remove atom 132713 need remove atom 132732 need remove atom 132735 need remove atom 132738 need remove atom 132739 need remove atom 132746 need remove atom 132749 need remove atom 132768 need remove atom 132771 need remove atom 132774 need remove atom 132775 need remove atom 132782 need remove atom 132785 need remove atom 132804 need remove atom 132807 need remove atom 132810 need remove atom 132811 need remove atom 132818 need remove atom 132821 need remove atom 132840 need remove atom 132843 need remove atom 132846 need remove atom 132847 need remove atom 132854 need remove atom 132857 need remove atom 132876 need remove atom 132879 need remove atom 132882 need remove atom 132883 need remove atom 132890 need remove atom 132893 need remove atom 132912 need remove atom 132915 need remove atom 132918 need remove atom 132919 need remove atom 132926 need remove atom 132929 need remove atom 132948 need remove atom 132951 need remove atom 132954 need remove atom 132955 need remove atom 132962 need remove atom 132965 need remove atom 132984 need remove atom 132987 need remove atom 132990 need remove atom 132991 need remove atom 132998 need remove atom 133001 need remove atom 133020 need remove atom 133023 need remove atom 133026 need remove atom 133027 need remove atom 133034 need remove atom 133037 need remove atom 133056 need remove atom 133059 need remove atom 133062 need remove atom 133063 need remove atom 133070 need remove atom 133073 need remove atom 133092 need remove atom 133095 need remove atom 133098 need remove atom 133099 need remove atom 133106 need remove atom 133109 need remove atom 133128 need remove atom 133131 need remove atom 133134 need remove atom 133135 need remove atom 133142 need remove atom 133145 need remove atom 133164 need remove atom 133167 need remove atom 133170 need remove atom 133171 need remove atom 133178 need remove atom 133181 need remove atom 133200 need remove atom 133203 need remove atom 133206 need remove atom 133207 need remove atom 133214 need remove atom 133217 need remove atom 133236 need remove atom 133239 need remove atom 133242 need remove atom 133243 need remove atom 133250 need remove atom 133253 need remove atom 133272 need remove atom 133275 need remove atom 133278 need remove atom 133279 need remove atom 133286 need remove atom 133289 need remove atom 133308 need remove atom 133311 need remove atom 133314 need remove atom 133315 need remove atom 133322 need remove atom 133325 need remove atom 133344 need remove atom 133347 need remove atom 133350 need remove atom 133351 need remove atom 133358 need remove atom 133361 need remove atom 133380 need remove atom 133383 need remove atom 133386 need remove atom 133387 need remove atom 133394 need remove atom 133397 need remove atom 133416 need remove atom 133419 need remove atom 133422 need remove atom 133423 need remove atom 133430 need remove atom 133433 need remove atom 133452 need remove atom 133455 need remove atom 133458 need remove atom 133459 need remove atom 133466 need remove atom 133469 need remove atom 133488 need remove atom 133491 need remove atom 133494 need remove atom 133495 need remove atom 133502 need remove atom 133505 need remove atom 133524 need remove atom 133527 need remove atom 133530 need remove atom 133531 need remove atom 133538 need remove atom 133541 need remove atom 133560 need remove atom 133563 need remove atom 133566 need remove atom 133567 need remove atom 133574 need remove atom 133577 need remove atom 133596 need remove atom 133599 need remove atom 133602 need remove atom 133603 need remove atom 133610 need remove atom 133613 need remove atom 133632 need remove atom 133635 need remove atom 133638 need remove atom 133639 need remove atom 133646 need remove atom 133649 need remove atom 133668 need remove atom 133671 need remove atom 133674 need remove atom 133675 need remove atom 133682 need remove atom 133685 need remove atom 133704 need remove atom 133707 need remove atom 133710 need remove atom 133711 need remove atom 133718 need remove atom 133721 need remove atom 133740 need remove atom 133743 need remove atom 133746 need remove atom 133747 need remove atom 133754 need remove atom 133757 need remove atom 133776 need remove atom 133779 need remove atom 133782 need remove atom 133783 need remove atom 133790 need remove atom 133793 need remove atom 133812 need remove atom 133815 need remove atom 133818 need remove atom 133819 need remove atom 133826 need remove atom 133829 need remove atom 133848 need remove atom 133851 need remove atom 133854 need remove atom 133855 need remove atom 133862 need remove atom 133865 need remove atom 133884 need remove atom 133887 need remove atom 133890 need remove atom 133891 need remove atom 133898 need remove atom 133901 need remove atom 133920 need remove atom 133923 need remove atom 133926 need remove atom 133927 need remove atom 133934 need remove atom 133937 need remove atom 133956 need remove atom 133959 need remove atom 133962 need remove atom 133963 need remove atom 133970 need remove atom 133973 need remove atom 133992 need remove atom 133995 need remove atom 133998 need remove atom 133999 need remove atom 134006 need remove atom 134009 need remove atom 134028 need remove atom 134031 need remove atom 134034 need remove atom 134035 need remove atom 134042 need remove atom 134045 need remove atom 134064 need remove atom 134067 need remove atom 134070 need remove atom 134071 need remove atom 134078 need remove atom 134081 need remove atom 134100 need remove atom 134103 need remove atom 134106 need remove atom 134107 need remove atom 134114 need remove atom 134117 need remove atom 134136 need remove atom 134139 need remove atom 134142 need remove atom 134143 need remove atom 134150 need remove atom 134153 need remove atom 134172 need remove atom 134175 need remove atom 134178 need remove atom 134179 need remove atom 134186 need remove atom 134189 need remove atom 134208 need remove atom 134211 need remove atom 134214 need remove atom 134215 need remove atom 134222 need remove atom 134225 need remove atom 134244 need remove atom 134247 need remove atom 134250 need remove atom 134251 need remove atom 134258 need remove atom 134261 need remove atom 134280 need remove atom 134283 need remove atom 134286 need remove atom 134287 need remove atom 134294 need remove atom 134297 need remove atom 134316 need remove atom 134319 need remove atom 134322 need remove atom 134323 need remove atom 134330 need remove atom 134333 need remove atom 134352 need remove atom 134355 need remove atom 134358 need remove atom 134359 need remove atom 134366 need remove atom 134369 need remove atom 134388 need remove atom 134391 need remove atom 134394 need remove atom 134395 need remove atom 134402 need remove atom 134405 need remove atom 134424 need remove atom 134427 need remove atom 134430 need remove atom 134431 need remove atom 134438 need remove atom 134441 need remove atom 134460 need remove atom 134463 need remove atom 134466 need remove atom 134467 need remove atom 134474 need remove atom 134477 need remove atom 134496 need remove atom 134499 need remove atom 134502 need remove atom 134503 need remove atom 134510 need remove atom 134513 need remove atom 134532 need remove atom 134535 need remove atom 134538 need remove atom 134539 need remove atom 134546 need remove atom 134549 need remove atom 134568 need remove atom 134571 need remove atom 134574 need remove atom 134575 need remove atom 134582 need remove atom 134585 need remove atom 134604 need remove atom 134607 need remove atom 134610 need remove atom 134611 need remove atom 134618 need remove atom 134621 need remove atom 134640 need remove atom 134643 need remove atom 134646 need remove atom 134647 need remove atom 134654 need remove atom 134657 need remove atom 134676 need remove atom 134679 need remove atom 134682 need remove atom 134683 need remove atom 134690 need remove atom 134693 need remove atom 134712 need remove atom 134715 need remove atom 134718 need remove atom 134719 need remove atom 134726 need remove atom 134729 need remove atom 134748 need remove atom 134751 need remove atom 134754 need remove atom 134755 need remove atom 134762 need remove atom 134765 need remove atom 134784 need remove atom 134787 need remove atom 134790 need remove atom 134791 need remove atom 134798 need remove atom 134801 need remove atom 134820 need remove atom 134823 need remove atom 134826 need remove atom 134827 need remove atom 134834 need remove atom 134837 need remove atom 134856 need remove atom 134859 need remove atom 134862 need remove atom 134863 need remove atom 134870 need remove atom 134873 need remove atom 134892 need remove atom 134895 need remove atom 134898 need remove atom 134899 need remove atom 134906 need remove atom 134909 need remove atom 134928 need remove atom 134931 need remove atom 134934 need remove atom 134935 need remove atom 134942 need remove atom 134945 need remove atom 134964 need remove atom 134967 need remove atom 134970 need remove atom 134971 need remove atom 134978 need remove atom 134981 need remove atom 135000 need remove atom 135003 need remove atom 135006 need remove atom 135007 need remove atom 135014 need remove atom 135017 need remove atom 135036 need remove atom 135039 need remove atom 135042 need remove atom 135043 need remove atom 135050 need remove atom 135053 need remove atom 135072 need remove atom 135075 need remove atom 135078 need remove atom 135079 need remove atom 135086 need remove atom 135089 need remove atom 135108 need remove atom 135111 need remove atom 135114 need remove atom 135115 need remove atom 135122 need remove atom 135125 need remove atom 135144 need remove atom 135147 need remove atom 135150 need remove atom 135151 need remove atom 135158 need remove atom 135161 need remove atom 135180 need remove atom 135183 need remove atom 135186 need remove atom 135187 need remove atom 135194 need remove atom 135197 need remove atom 135216 need remove atom 135219 need remove atom 135222 need remove atom 135223 need remove atom 135230 need remove atom 135233 need remove atom 135252 need remove atom 135255 need remove atom 135258 need remove atom 135259 need remove atom 135266 need remove atom 135269 need remove atom 135288 need remove atom 135291 need remove atom 135294 need remove atom 135295 need remove atom 135302 need remove atom 135305 need remove atom 135324 need remove atom 135327 need remove atom 135330 need remove atom 135331 need remove atom 135338 need remove atom 135341 need remove atom 135360 need remove atom 135363 need remove atom 135366 need remove atom 135367 need remove atom 135374 need remove atom 135377 need remove atom 135396 need remove atom 135399 need remove atom 135402 need remove atom 135403 need remove atom 135410 need remove atom 135413 need remove atom 135432 need remove atom 135435 need remove atom 135438 need remove atom 135439 need remove atom 135446 need remove atom 135449 need remove atom 135468 need remove atom 135471 need remove atom 135474 need remove atom 135475 need remove atom 135482 need remove atom 135485 need remove atom 135504 need remove atom 135507 need remove atom 135510 need remove atom 135511 need remove atom 135518 need remove atom 135521 [I] need removenum=1050 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2348577583e-01 1.0144687081e-01 -3.5016056005e-01 dub= -3.3925809660e-01 1.0144911618e-01 3.5653250709e-01 duc= 3.2348669876e-01 -1.0274803515e-01 -3.5016168433e-01 [I] overall tilt ux= -6.6274387243e-01 2.2453711116e-06 7.0669306714e-01 uy= 9.2292809417e-07 -2.0419490596e-01 -1.1242751584e-06 [I] storedr[0]= -1.2654824242e-02 -6.5357531684e-04 -1.1314465556e-02 [I] originally 277200 atoms [I] insert 0 atoms [I] now 277200 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 277200 atoms [I] remove 1050 atoms [I] now 276150 atoms [I] NP=276150 n=276150 [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 22:10:01 2023 CPU time spent: 23.479893 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 23:23:12 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1908296272159 [I] ASSIGN makecnspec = -2 [I] ASSIGN makecnspec(1) = -2 [I] ASSIGN makecnspec(2) = 1 [I] ASSIGN makecnspec(3) = 24 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 76 [I] ASSIGN makecnspec(8) = 1 [I] ASSIGN makecnspec(9) = 1 [I] ASSIGN makecnspec(10) = 4 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -2 -1 1 -2 1 1 1 0 4]; basis=[ 0.833333 0 0.166667 0 0 0.944444 0 0.388889 0 1 0.5 0.5 0 0 2 0.777778 0.5 0.0555556 0 3 0.611111 0.5 0.222222 0 4 0.888889 0.5 0.277778 0 5 0.722222 0.5 0.444444 0 6 0.833333 0.5 0.666667 0 7 0.944444 0.5 0.888889 0 8 0.277778 0 0.0555556 0 9 0.555556 0 0.111111 0 10 0.388889 0 0.277778 0 11 0.666667 0 0.333333 0 12 0.5 0 0.5 0 13 0.777778 0 0.555556 0 14 0.611111 0 0.722222 0 15 0.888889 0 0.777778 0 16 0.722222 0 0.944444 0 17 0.0555556 0.5 0.111111 0 18 0.333333 0.5 0.166667 0 19 0.166667 0.5 0.333333 0 20 0.444444 0.5 0.388889 0 21 0.277778 0.5 0.555556 0 22 0.555556 0.5 0.611111 0 23 0.388889 0.5 0.777778 0 24 0.666667 0.5 0.833333 0 25 0 0 0 0 26 0.111111 0 0.222222 0 27 0.222222 0 0.444444 0 28 0.0555556 0 0.611111 0 29 0.333333 0 0.666667 0 30 0.166667 0 0.833333 0 31 0.444444 0 0.888889 0 32 0 0.5 0.5 0 33 0.111111 0.5 0.722222 0 34 0.222222 0.5 0.944444 0 35 ]; [I] makecn: _NP=328320 [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) = 0.0069444444444444 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.033333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28007350773983 [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= 6.9444444444e-03 -0.0000000000e+00 -3.3333333333e-02 b= 1.5954148136e+00 0.0000000000e+00 -2.2562572670e+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=1.5954148136079 by=0 pxpa=2.297397e+02 pxpb=0.000000e+00 pypb=3.429511e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 153903 need remove atom 153906 need remove atom 153907 need remove atom 153939 need remove atom 153942 need remove atom 153943 need remove atom 153975 need remove atom 153978 need remove atom 153979 need remove atom 154011 need remove atom 154014 need remove atom 154015 need remove atom 154047 need remove atom 154050 need remove atom 154051 need remove atom 154080 need remove atom 154083 need remove atom 154086 need remove atom 154087 need remove atom 154094 need remove atom 154097 need remove atom 154116 need remove atom 154119 need remove atom 154122 need remove atom 154123 need remove atom 154130 need remove atom 154133 need remove atom 154152 need remove atom 154155 need remove atom 154158 need remove atom 154159 need remove atom 154166 need remove atom 154169 need remove atom 154188 need remove atom 154191 need remove atom 154194 need remove atom 154195 need remove atom 154202 need remove atom 154205 need remove atom 154224 need remove atom 154227 need remove atom 154230 need remove atom 154231 need remove atom 154238 need remove atom 154241 need remove atom 154260 need remove atom 154263 need remove atom 154266 need remove atom 154267 need remove atom 154274 need remove atom 154277 need remove atom 154296 need remove atom 154299 need remove atom 154302 need remove atom 154303 need remove atom 154310 need remove atom 154313 need remove atom 154332 need remove atom 154335 need remove atom 154338 need remove atom 154339 need remove atom 154346 need remove atom 154349 need remove atom 154368 need remove atom 154371 need remove atom 154374 need remove atom 154375 need remove atom 154382 need remove atom 154385 need remove atom 154404 need remove atom 154407 need remove atom 154410 need remove atom 154411 need remove atom 154418 need remove atom 154421 need remove atom 154440 need remove atom 154443 need remove atom 154446 need remove atom 154447 need remove atom 154454 need remove atom 154457 need remove atom 154476 need remove atom 154479 need remove atom 154482 need remove atom 154483 need remove atom 154490 need remove atom 154493 need remove atom 154512 need remove atom 154515 need remove atom 154518 need remove atom 154519 need remove atom 154526 need remove atom 154529 need remove atom 154548 need remove atom 154551 need remove atom 154554 need remove atom 154555 need remove atom 154562 need remove atom 154565 need remove atom 154584 need remove atom 154587 need remove atom 154590 need remove atom 154591 need remove atom 154598 need remove atom 154601 need remove atom 154620 need remove atom 154623 need remove atom 154626 need remove atom 154627 need remove atom 154634 need remove atom 154637 need remove atom 154656 need remove atom 154659 need remove atom 154662 need remove atom 154663 need remove atom 154670 need remove atom 154673 need remove atom 154692 need remove atom 154695 need remove atom 154698 need remove atom 154699 need remove atom 154706 need remove atom 154709 need remove atom 154728 need remove atom 154731 need remove atom 154734 need remove atom 154735 need remove atom 154742 need remove atom 154745 need remove atom 154764 need remove atom 154767 need remove atom 154770 need remove atom 154771 need remove atom 154778 need remove atom 154781 need remove atom 154800 need remove atom 154803 need remove atom 154806 need remove atom 154807 need remove atom 154814 need remove atom 154817 need remove atom 154836 need remove atom 154839 need remove atom 154842 need remove atom 154843 need remove atom 154850 need remove atom 154853 need remove atom 154872 need remove atom 154875 need remove atom 154878 need remove atom 154879 need remove atom 154886 need remove atom 154889 need remove atom 154908 need remove atom 154911 need remove atom 154914 need remove atom 154915 need remove atom 154922 need remove atom 154925 need remove atom 154944 need remove atom 154947 need remove atom 154950 need remove atom 154951 need remove atom 154958 need remove atom 154961 need remove atom 154980 need remove atom 154983 need remove atom 154986 need remove atom 154987 need remove atom 154994 need remove atom 154997 need remove atom 155016 need remove atom 155019 need remove atom 155022 need remove atom 155023 need remove atom 155030 need remove atom 155033 need remove atom 155052 need remove atom 155055 need remove atom 155058 need remove atom 155059 need remove atom 155066 need remove atom 155069 need remove atom 155088 need remove atom 155091 need remove atom 155094 need remove atom 155095 need remove atom 155102 need remove atom 155105 need remove atom 155124 need remove atom 155127 need remove atom 155130 need remove atom 155131 need remove atom 155138 need remove atom 155141 need remove atom 155160 need remove atom 155163 need remove atom 155166 need remove atom 155167 need remove atom 155174 need remove atom 155177 need remove atom 155196 need remove atom 155199 need remove atom 155202 need remove atom 155203 need remove atom 155210 need remove atom 155213 need remove atom 155232 need remove atom 155235 need remove atom 155238 need remove atom 155239 need remove atom 155246 need remove atom 155249 need remove atom 155268 need remove atom 155271 need remove atom 155274 need remove atom 155275 need remove atom 155282 need remove atom 155285 need remove atom 155304 need remove atom 155307 need remove atom 155310 need remove atom 155311 need remove atom 155318 need remove atom 155321 need remove atom 155340 need remove atom 155343 need remove atom 155346 need remove atom 155347 need remove atom 155354 need remove atom 155357 need remove atom 155376 need remove atom 155379 need remove atom 155382 need remove atom 155383 need remove atom 155390 need remove atom 155393 need remove atom 155412 need remove atom 155415 need remove atom 155418 need remove atom 155419 need remove atom 155426 need remove atom 155429 need remove atom 155448 need remove atom 155451 need remove atom 155454 need remove atom 155455 need remove atom 155462 need remove atom 155465 need remove atom 155484 need remove atom 155487 need remove atom 155490 need remove atom 155491 need remove atom 155498 need remove atom 155501 need remove atom 155520 need remove atom 155523 need remove atom 155526 need remove atom 155527 need remove atom 155534 need remove atom 155537 need remove atom 155556 need remove atom 155559 need remove atom 155562 need remove atom 155563 need remove atom 155570 need remove atom 155573 need remove atom 155592 need remove atom 155595 need remove atom 155598 need remove atom 155599 need remove atom 155606 need remove atom 155609 need remove atom 155628 need remove atom 155631 need remove atom 155634 need remove atom 155635 need remove atom 155642 need remove atom 155645 need remove atom 155664 need remove atom 155667 need remove atom 155670 need remove atom 155671 need remove atom 155678 need remove atom 155681 need remove atom 155700 need remove atom 155703 need remove atom 155706 need remove atom 155707 need remove atom 155714 need remove atom 155717 need remove atom 155736 need remove atom 155739 need remove atom 155742 need remove atom 155743 need remove atom 155750 need remove atom 155753 need remove atom 155772 need remove atom 155775 need remove atom 155778 need remove atom 155779 need remove atom 155786 need remove atom 155789 need remove atom 155808 need remove atom 155811 need remove atom 155814 need remove atom 155815 need remove atom 155822 need remove atom 155825 need remove atom 155844 need remove atom 155847 need remove atom 155850 need remove atom 155851 need remove atom 155858 need remove atom 155861 need remove atom 155880 need remove atom 155883 need remove atom 155886 need remove atom 155887 need remove atom 155894 need remove atom 155897 need remove atom 155916 need remove atom 155919 need remove atom 155922 need remove atom 155923 need remove atom 155930 need remove atom 155933 need remove atom 155952 need remove atom 155955 need remove atom 155958 need remove atom 155959 need remove atom 155966 need remove atom 155969 need remove atom 155988 need remove atom 155991 need remove atom 155994 need remove atom 155995 need remove atom 156002 need remove atom 156005 need remove atom 156024 need remove atom 156027 need remove atom 156030 need remove atom 156031 need remove atom 156038 need remove atom 156041 need remove atom 156060 need remove atom 156063 need remove atom 156066 need remove atom 156067 need remove atom 156074 need remove atom 156077 need remove atom 156096 need remove atom 156099 need remove atom 156102 need remove atom 156103 need remove atom 156110 need remove atom 156113 need remove atom 156132 need remove atom 156135 need remove atom 156138 need remove atom 156139 need remove atom 156146 need remove atom 156149 need remove atom 156168 need remove atom 156171 need remove atom 156174 need remove atom 156175 need remove atom 156182 need remove atom 156185 need remove atom 156204 need remove atom 156207 need remove atom 156210 need remove atom 156211 need remove atom 156218 need remove atom 156221 need remove atom 156240 need remove atom 156243 need remove atom 156246 need remove atom 156247 need remove atom 156254 need remove atom 156257 need remove atom 156276 need remove atom 156279 need remove atom 156282 need remove atom 156283 need remove atom 156290 need remove atom 156293 need remove atom 156312 need remove atom 156315 need remove atom 156318 need remove atom 156319 need remove atom 156326 need remove atom 156329 need remove atom 156348 need remove atom 156351 need remove atom 156354 need remove atom 156355 need remove atom 156362 need remove atom 156365 need remove atom 156384 need remove atom 156387 need remove atom 156390 need remove atom 156391 need remove atom 156398 need remove atom 156401 need remove atom 156420 need remove atom 156423 need remove atom 156426 need remove atom 156427 need remove atom 156434 need remove atom 156437 need remove atom 156456 need remove atom 156459 need remove atom 156462 need remove atom 156463 need remove atom 156470 need remove atom 156473 need remove atom 156492 need remove atom 156495 need remove atom 156498 need remove atom 156499 need remove atom 156506 need remove atom 156509 need remove atom 156528 need remove atom 156531 need remove atom 156534 need remove atom 156535 need remove atom 156542 need remove atom 156545 need remove atom 156564 need remove atom 156567 need remove atom 156570 need remove atom 156571 need remove atom 156578 need remove atom 156581 need remove atom 156600 need remove atom 156603 need remove atom 156606 need remove atom 156607 need remove atom 156614 need remove atom 156617 need remove atom 156636 need remove atom 156639 need remove atom 156642 need remove atom 156643 need remove atom 156650 need remove atom 156653 need remove atom 156672 need remove atom 156675 need remove atom 156678 need remove atom 156679 need remove atom 156686 need remove atom 156689 need remove atom 156708 need remove atom 156711 need remove atom 156714 need remove atom 156715 need remove atom 156722 need remove atom 156725 need remove atom 156744 need remove atom 156747 need remove atom 156750 need remove atom 156751 need remove atom 156758 need remove atom 156761 need remove atom 156780 need remove atom 156783 need remove atom 156786 need remove atom 156787 need remove atom 156794 need remove atom 156797 need remove atom 156816 need remove atom 156819 need remove atom 156822 need remove atom 156823 need remove atom 156830 need remove atom 156833 need remove atom 156852 need remove atom 156855 need remove atom 156858 need remove atom 156859 need remove atom 156866 need remove atom 156869 need remove atom 156888 need remove atom 156891 need remove atom 156894 need remove atom 156895 need remove atom 156902 need remove atom 156905 need remove atom 156924 need remove atom 156927 need remove atom 156930 need remove atom 156931 need remove atom 156938 need remove atom 156941 need remove atom 156960 need remove atom 156963 need remove atom 156966 need remove atom 156967 need remove atom 156974 need remove atom 156977 need remove atom 156996 need remove atom 156999 need remove atom 157002 need remove atom 157003 need remove atom 157010 need remove atom 157013 need remove atom 157032 need remove atom 157035 need remove atom 157038 need remove atom 157039 need remove atom 157046 need remove atom 157049 need remove atom 157068 need remove atom 157071 need remove atom 157074 need remove atom 157075 need remove atom 157082 need remove atom 157085 need remove atom 157104 need remove atom 157107 need remove atom 157110 need remove atom 157111 need remove atom 157118 need remove atom 157121 need remove atom 157140 need remove atom 157143 need remove atom 157146 need remove atom 157147 need remove atom 157154 need remove atom 157157 need remove atom 157176 need remove atom 157179 need remove atom 157182 need remove atom 157183 need remove atom 157190 need remove atom 157193 need remove atom 157212 need remove atom 157215 need remove atom 157218 need remove atom 157219 need remove atom 157226 need remove atom 157229 need remove atom 157248 need remove atom 157251 need remove atom 157254 need remove atom 157255 need remove atom 157262 need remove atom 157265 need remove atom 157284 need remove atom 157287 need remove atom 157290 need remove atom 157291 need remove atom 157298 need remove atom 157301 need remove atom 157320 need remove atom 157323 need remove atom 157326 need remove atom 157327 need remove atom 157334 need remove atom 157337 need remove atom 157356 need remove atom 157359 need remove atom 157362 need remove atom 157363 need remove atom 157370 need remove atom 157373 need remove atom 157392 need remove atom 157395 need remove atom 157398 need remove atom 157399 need remove atom 157406 need remove atom 157409 need remove atom 157428 need remove atom 157431 need remove atom 157434 need remove atom 157435 need remove atom 157442 need remove atom 157445 need remove atom 157464 need remove atom 157467 need remove atom 157470 need remove atom 157471 need remove atom 157478 need remove atom 157481 need remove atom 157500 need remove atom 157503 need remove atom 157506 need remove atom 157507 need remove atom 157514 need remove atom 157517 need remove atom 157536 need remove atom 157539 need remove atom 157542 need remove atom 157543 need remove atom 157550 need remove atom 157553 need remove atom 157572 need remove atom 157575 need remove atom 157578 need remove atom 157579 need remove atom 157586 need remove atom 157589 need remove atom 157608 need remove atom 157611 need remove atom 157614 need remove atom 157615 need remove atom 157622 need remove atom 157625 need remove atom 157644 need remove atom 157647 need remove atom 157650 need remove atom 157651 need remove atom 157658 need remove atom 157661 need remove atom 157680 need remove atom 157683 need remove atom 157686 need remove atom 157687 need remove atom 157694 need remove atom 157697 need remove atom 157716 need remove atom 157719 need remove atom 157722 need remove atom 157723 need remove atom 157730 need remove atom 157733 need remove atom 157752 need remove atom 157755 need remove atom 157758 need remove atom 157759 need remove atom 157766 need remove atom 157769 need remove atom 157788 need remove atom 157791 need remove atom 157794 need remove atom 157795 need remove atom 157802 need remove atom 157805 need remove atom 157824 need remove atom 157827 need remove atom 157830 need remove atom 157831 need remove atom 157838 need remove atom 157841 need remove atom 157860 need remove atom 157863 need remove atom 157866 need remove atom 157867 need remove atom 157874 need remove atom 157877 need remove atom 157896 need remove atom 157899 need remove atom 157902 need remove atom 157903 need remove atom 157910 need remove atom 157913 need remove atom 157932 need remove atom 157935 need remove atom 157938 need remove atom 157939 need remove atom 157946 need remove atom 157949 need remove atom 157968 need remove atom 157971 need remove atom 157974 need remove atom 157975 need remove atom 157982 need remove atom 157985 need remove atom 158004 need remove atom 158007 need remove atom 158010 need remove atom 158011 need remove atom 158018 need remove atom 158021 need remove atom 158040 need remove atom 158043 need remove atom 158046 need remove atom 158047 need remove atom 158054 need remove atom 158057 need remove atom 158076 need remove atom 158079 need remove atom 158082 need remove atom 158083 need remove atom 158090 need remove atom 158093 need remove atom 158112 need remove atom 158115 need remove atom 158118 need remove atom 158119 need remove atom 158126 need remove atom 158129 need remove atom 158148 need remove atom 158151 need remove atom 158154 need remove atom 158155 need remove atom 158162 need remove atom 158165 need remove atom 158184 need remove atom 158187 need remove atom 158190 need remove atom 158191 need remove atom 158198 need remove atom 158201 need remove atom 158220 need remove atom 158223 need remove atom 158226 need remove atom 158227 need remove atom 158234 need remove atom 158237 need remove atom 158256 need remove atom 158259 need remove atom 158262 need remove atom 158263 need remove atom 158270 need remove atom 158273 need remove atom 158292 need remove atom 158295 need remove atom 158298 need remove atom 158299 need remove atom 158306 need remove atom 158309 need remove atom 158328 need remove atom 158331 need remove atom 158334 need remove atom 158335 need remove atom 158342 need remove atom 158345 need remove atom 158364 need remove atom 158367 need remove atom 158370 need remove atom 158371 need remove atom 158378 need remove atom 158381 need remove atom 158400 need remove atom 158403 need remove atom 158406 need remove atom 158407 need remove atom 158414 need remove atom 158417 need remove atom 158436 need remove atom 158439 need remove atom 158442 need remove atom 158443 need remove atom 158450 need remove atom 158453 need remove atom 158472 need remove atom 158475 need remove atom 158478 need remove atom 158479 need remove atom 158486 need remove atom 158489 need remove atom 158508 need remove atom 158511 need remove atom 158514 need remove atom 158515 need remove atom 158522 need remove atom 158525 need remove atom 158544 need remove atom 158547 need remove atom 158550 need remove atom 158551 need remove atom 158558 need remove atom 158561 need remove atom 158580 need remove atom 158583 need remove atom 158586 need remove atom 158587 need remove atom 158594 need remove atom 158597 need remove atom 158616 need remove atom 158619 need remove atom 158622 need remove atom 158623 need remove atom 158630 need remove atom 158633 need remove atom 158652 need remove atom 158655 need remove atom 158658 need remove atom 158659 need remove atom 158666 need remove atom 158669 need remove atom 158688 need remove atom 158691 need remove atom 158694 need remove atom 158695 need remove atom 158702 need remove atom 158705 need remove atom 158724 need remove atom 158727 need remove atom 158730 need remove atom 158731 need remove atom 158738 need remove atom 158741 need remove atom 158760 need remove atom 158763 need remove atom 158766 need remove atom 158767 need remove atom 158774 need remove atom 158777 need remove atom 158796 need remove atom 158799 need remove atom 158802 need remove atom 158803 need remove atom 158810 need remove atom 158813 need remove atom 158832 need remove atom 158835 need remove atom 158838 need remove atom 158839 need remove atom 158846 need remove atom 158849 need remove atom 158868 need remove atom 158871 need remove atom 158874 need remove atom 158875 need remove atom 158882 need remove atom 158885 need remove atom 158904 need remove atom 158907 need remove atom 158910 need remove atom 158911 need remove atom 158918 need remove atom 158921 need remove atom 158940 need remove atom 158943 need remove atom 158946 need remove atom 158947 need remove atom 158954 need remove atom 158957 need remove atom 158976 need remove atom 158979 need remove atom 158982 need remove atom 158983 need remove atom 158990 need remove atom 158993 need remove atom 159012 need remove atom 159015 need remove atom 159018 need remove atom 159019 need remove atom 159026 need remove atom 159029 need remove atom 159048 need remove atom 159051 need remove atom 159054 need remove atom 159055 need remove atom 159062 need remove atom 159065 need remove atom 159084 need remove atom 159087 need remove atom 159090 need remove atom 159091 need remove atom 159098 need remove atom 159101 need remove atom 159120 need remove atom 159123 need remove atom 159126 need remove atom 159127 need remove atom 159134 need remove atom 159137 need remove atom 159156 need remove atom 159159 need remove atom 159162 need remove atom 159163 need remove atom 159170 need remove atom 159173 need remove atom 159192 need remove atom 159195 need remove atom 159198 need remove atom 159199 need remove atom 159206 need remove atom 159209 need remove atom 159228 need remove atom 159231 need remove atom 159234 need remove atom 159235 need remove atom 159242 need remove atom 159245 need remove atom 159264 need remove atom 159267 need remove atom 159270 need remove atom 159271 need remove atom 159278 need remove atom 159281 need remove atom 159300 need remove atom 159303 need remove atom 159306 need remove atom 159307 need remove atom 159314 need remove atom 159317 need remove atom 159336 need remove atom 159339 need remove atom 159342 need remove atom 159343 need remove atom 159350 need remove atom 159353 need remove atom 159372 need remove atom 159375 need remove atom 159378 need remove atom 159379 need remove atom 159386 need remove atom 159389 need remove atom 159408 need remove atom 159411 need remove atom 159414 need remove atom 159415 need remove atom 159422 need remove atom 159425 need remove atom 159444 need remove atom 159447 need remove atom 159450 need remove atom 159451 need remove atom 159458 need remove atom 159461 need remove atom 159480 need remove atom 159483 need remove atom 159486 need remove atom 159487 need remove atom 159494 need remove atom 159497 need remove atom 159516 need remove atom 159519 need remove atom 159522 need remove atom 159523 need remove atom 159530 need remove atom 159533 need remove atom 159552 need remove atom 159555 need remove atom 159558 need remove atom 159559 need remove atom 159566 need remove atom 159569 need remove atom 159588 need remove atom 159591 need remove atom 159594 need remove atom 159595 need remove atom 159602 need remove atom 159605 need remove atom 159624 need remove atom 159627 need remove atom 159630 need remove atom 159631 need remove atom 159638 need remove atom 159641 need remove atom 159660 need remove atom 159663 need remove atom 159666 need remove atom 159667 need remove atom 159674 need remove atom 159677 need remove atom 159696 need remove atom 159699 need remove atom 159702 need remove atom 159703 need remove atom 159710 need remove atom 159713 need remove atom 159732 need remove atom 159735 need remove atom 159738 need remove atom 159739 need remove atom 159746 need remove atom 159749 need remove atom 159768 need remove atom 159771 need remove atom 159774 need remove atom 159775 need remove atom 159782 need remove atom 159785 need remove atom 159804 need remove atom 159807 need remove atom 159810 need remove atom 159811 need remove atom 159818 need remove atom 159821 need remove atom 159840 need remove atom 159843 need remove atom 159846 need remove atom 159847 need remove atom 159854 need remove atom 159857 need remove atom 159876 need remove atom 159879 need remove atom 159882 need remove atom 159883 need remove atom 159890 need remove atom 159893 need remove atom 159912 need remove atom 159915 need remove atom 159918 need remove atom 159919 need remove atom 159926 need remove atom 159929 need remove atom 159948 need remove atom 159951 need remove atom 159954 need remove atom 159955 need remove atom 159962 need remove atom 159965 need remove atom 159984 need remove atom 159987 need remove atom 159990 need remove atom 159991 need remove atom 159998 need remove atom 160001 need remove atom 160020 need remove atom 160023 need remove atom 160026 need remove atom 160027 need remove atom 160034 need remove atom 160037 need remove atom 160056 need remove atom 160059 need remove atom 160062 need remove atom 160063 need remove atom 160070 need remove atom 160073 need remove atom 160092 need remove atom 160095 need remove atom 160098 need remove atom 160099 need remove atom 160106 need remove atom 160109 need remove atom 160128 need remove atom 160131 need remove atom 160134 need remove atom 160135 need remove atom 160142 need remove atom 160145 need remove atom 160164 need remove atom 160167 need remove atom 160170 need remove atom 160171 need remove atom 160178 need remove atom 160181 need remove atom 160200 need remove atom 160203 need remove atom 160206 need remove atom 160207 need remove atom 160214 need remove atom 160217 need remove atom 160236 need remove atom 160239 need remove atom 160242 need remove atom 160243 need remove atom 160250 need remove atom 160253 need remove atom 160272 need remove atom 160275 need remove atom 160278 need remove atom 160279 need remove atom 160286 need remove atom 160289 need remove atom 160308 need remove atom 160311 need remove atom 160314 need remove atom 160315 need remove atom 160322 need remove atom 160325 need remove atom 160344 need remove atom 160347 need remove atom 160350 need remove atom 160351 need remove atom 160358 need remove atom 160361 need remove atom 160380 need remove atom 160383 need remove atom 160386 need remove atom 160387 need remove atom 160394 need remove atom 160397 need remove atom 160416 need remove atom 160419 need remove atom 160422 need remove atom 160423 need remove atom 160430 need remove atom 160433 need remove atom 160452 need remove atom 160455 need remove atom 160458 need remove atom 160459 need remove atom 160466 need remove atom 160469 need remove atom 160488 need remove atom 160491 need remove atom 160494 need remove atom 160495 need remove atom 160502 need remove atom 160505 need remove atom 160524 need remove atom 160527 need remove atom 160530 need remove atom 160531 need remove atom 160538 need remove atom 160541 need remove atom 160560 need remove atom 160563 need remove atom 160566 need remove atom 160567 need remove atom 160574 need remove atom 160577 need remove atom 160596 need remove atom 160599 need remove atom 160602 need remove atom 160603 need remove atom 160610 need remove atom 160613 need remove atom 160632 need remove atom 160635 need remove atom 160638 need remove atom 160639 need remove atom 160646 need remove atom 160649 need remove atom 160668 need remove atom 160671 need remove atom 160674 need remove atom 160675 need remove atom 160682 need remove atom 160685 need remove atom 160704 need remove atom 160707 need remove atom 160710 need remove atom 160711 need remove atom 160718 need remove atom 160721 need remove atom 160740 need remove atom 160754 need remove atom 160757 need remove atom 160776 need remove atom 160790 need remove atom 160793 need remove atom 160812 need remove atom 160826 need remove atom 160829 need remove atom 160848 need remove atom 160862 need remove atom 160865 need remove atom 160884 need remove atom 160898 need remove atom 160901 [I] need removenum=1140 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 3.2309433394e-01 1.0158020443e-01 -3.4942235156e-01 dub= -3.3882452896e-01 1.0158240209e-01 3.5568461798e-01 duc= 3.2309526032e-01 -1.0287171978e-01 -3.4942347457e-01 [I] overall tilt ux= -6.6191886290e-01 2.1976621856e-06 7.0510696954e-01 uy= 9.2638432753e-07 -2.0445192421e-01 -1.1230104341e-06 [I] storedr[0]= -1.2193274263e-02 -6.4845145968e-04 -1.0316782149e-02 [I] originally 328320 atoms [I] insert 0 atoms [I] now 328320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 328320 atoms [I] remove 1140 atoms [I] now 327180 atoms [I] NP=327180 n=327180 [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 23:23:43 2023 CPU time spent: 27.925719 s {"realtime":29545.76,"usertime":98762.19,"systime":62.87,"memmax":250128,"memavg":0}