QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-ga2640' [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 Aug 23 20:19:14 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 13 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=1404 [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) = 0.055555555555556 [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) = 0.27791930643697 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.5555555556e-02 0.0000000000e+00 1.6666666667e-01 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=4.022022e+01 pxpb=0.000000e+00 pypb=5.809587e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 583 need remove atom 584 need remove atom 599 need remove atom 614 need remove atom 619 need remove atom 620 need remove atom 627 need remove atom 635 need remove atom 641 need remove atom 650 need remove atom 655 need remove atom 656 need remove atom 663 need remove atom 671 need remove atom 677 need remove atom 686 need remove atom 691 need remove atom 692 need remove atom 699 need remove atom 707 need remove atom 713 need remove atom 722 need remove atom 727 need remove atom 728 need remove atom 735 need remove atom 743 need remove atom 749 need remove atom 758 need remove atom 763 need remove atom 764 need remove atom 771 need remove atom 779 need remove atom 785 need remove atom 794 need remove atom 799 need remove atom 800 need remove atom 807 need remove atom 815 need remove atom 821 [I] need removenum=39 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.4833418229e-01 1.4405287781e-01 2.4110302805e-01 dub= -4.6987808834e-01 1.4405541975e-01 -2.4495239310e-01 duc= 4.4833551129e-01 -1.4576450537e-01 2.4110380755e-01 [I] overall tilt ux= -9.1821227064e-01 2.5419443116e-06 -4.8605542115e-01 uy= 1.3289964284e-06 -2.8981738318e-01 7.7950199281e-07 [I] storedr[0]= -1.0771288526e-02 -8.5454280933e-04 -1.9242927764e-03 [I] originally 1404 atoms [I] insert 0 atoms [I] now 1404 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 1404 atoms [I] remove 39 atoms [I] now 1365 atoms [I] NP=1365 n=1365 [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 Aug 23 20:19:15 2023 CPU time spent: 0.114079 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 Aug 23 20:19:28 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 3 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 13 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=2808 [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) = 0.055555555555556 [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) = 0.27791930643697 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.5555555556e-02 0.0000000000e+00 8.3333333333e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=4.022022e+01 pxpb=0.000000e+00 pypb=5.809587e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1159 need remove atom 1160 need remove atom 1175 need remove atom 1195 need remove atom 1196 need remove atom 1211 need remove atom 1226 need remove atom 1231 need remove atom 1232 need remove atom 1239 need remove atom 1247 need remove atom 1253 need remove atom 1262 need remove atom 1267 need remove atom 1268 need remove atom 1275 need remove atom 1283 need remove atom 1289 need remove atom 1298 need remove atom 1303 need remove atom 1304 need remove atom 1311 need remove atom 1319 need remove atom 1325 need remove atom 1334 need remove atom 1339 need remove atom 1340 need remove atom 1347 need remove atom 1355 need remove atom 1361 need remove atom 1370 need remove atom 1375 need remove atom 1376 need remove atom 1383 need remove atom 1391 need remove atom 1397 need remove atom 1406 need remove atom 1411 need remove atom 1412 need remove atom 1419 need remove atom 1427 need remove atom 1433 need remove atom 1442 need remove atom 1447 need remove atom 1448 need remove atom 1455 need remove atom 1463 need remove atom 1469 need remove atom 1478 need remove atom 1483 need remove atom 1484 need remove atom 1491 need remove atom 1499 need remove atom 1505 need remove atom 1514 need remove atom 1519 need remove atom 1520 need remove atom 1527 need remove atom 1535 need remove atom 1541 need remove atom 1550 need remove atom 1555 need remove atom 1556 need remove atom 1563 need remove atom 1571 need remove atom 1577 need remove atom 1586 need remove atom 1591 need remove atom 1592 need remove atom 1599 need remove atom 1607 need remove atom 1613 need remove atom 1622 need remove atom 1627 need remove atom 1628 need remove atom 1635 need remove atom 1643 need remove atom 1649 [I] need removenum=78 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.4833418229e-01 1.4405287781e-01 2.4110302805e-01 dub= -4.6987808834e-01 1.4405541975e-01 -2.4495239310e-01 duc= 4.4833551129e-01 -1.4576450537e-01 2.4110380755e-01 [I] overall tilt ux= -9.1821227064e-01 2.5419443116e-06 -4.8605542115e-01 uy= 1.3289964284e-06 -2.8981738318e-01 7.7950199281e-07 [I] storedr[0]= -1.0771288526e-02 -8.5454280933e-04 -1.9242927764e-03 [I] originally 2808 atoms [I] insert 0 atoms [I] now 2808 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 2808 atoms [I] remove 78 atoms [I] now 2730 atoms [I] NP=2730 n=2730 [I] ASSIGN finalcnfile = dipole_1.1.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.1.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.1.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 20:19:28 2023 CPU time spent: 0.232417 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 Aug 23 20:19:39 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 4 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 18 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=5184 [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) = 0.083333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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 8.3333333333e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=5.362696e+01 pxpb=0.000000e+00 pypb=8.044044e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 1666 need remove atom 1675 need remove atom 1689 need remove atom 1691 need remove atom 1702 need remove atom 1711 need remove atom 1725 need remove atom 1727 need remove atom 1738 need remove atom 1747 need remove atom 1761 need remove atom 1763 need remove atom 1774 need remove atom 1783 need remove atom 1797 need remove atom 1799 need remove atom 1810 need remove atom 1819 need remove atom 1833 need remove atom 1835 need remove atom 1846 need remove atom 1855 need remove atom 1869 need remove atom 1871 need remove atom 1882 need remove atom 1891 need remove atom 1905 need remove atom 1907 need remove atom 1918 need remove atom 1927 need remove atom 1941 need remove atom 1943 need remove atom 1954 need remove atom 1963 need remove atom 1977 need remove atom 1979 need remove atom 1990 need remove atom 1999 need remove atom 2013 need remove atom 2015 need remove atom 2026 need remove atom 2035 need remove atom 2049 need remove atom 2051 need remove atom 2062 need remove atom 2071 need remove atom 2085 need remove atom 2087 need remove atom 2098 need remove atom 2107 need remove atom 2121 need remove atom 2123 need remove atom 2134 need remove atom 2143 need remove atom 2157 need remove atom 2159 need remove atom 2170 need remove atom 2179 need remove atom 2193 need remove atom 2195 need remove atom 2206 need remove atom 2215 need remove atom 2229 need remove atom 2231 need remove atom 2242 need remove atom 2251 need remove atom 2265 need remove atom 2267 need remove atom 2278 need remove atom 2287 need remove atom 2301 need remove atom 2303 need remove atom 2952 need remove atom 2955 need remove atom 2988 need remove atom 2991 need remove atom 3024 need remove atom 3027 need remove atom 3060 need remove atom 3063 need remove atom 3096 need remove atom 3099 need remove atom 3132 need remove atom 3135 need remove atom 3168 need remove atom 3171 need remove atom 3204 need remove atom 3207 need remove atom 3240 need remove atom 3243 need remove atom 3276 need remove atom 3279 need remove atom 3312 need remove atom 3315 need remove atom 3348 need remove atom 3351 need remove atom 3384 need remove atom 3387 need remove atom 3420 need remove atom 3423 need remove atom 3456 need remove atom 3459 need remove atom 3492 need remove atom 3495 need remove atom 3528 need remove atom 3531 need remove atom 3564 need remove atom 3567 [I] need removenum=108 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5274647088e-01 1.4259188957e-01 2.4521403656e-01 dub= -4.7478992984e-01 1.4259498452e-01 -2.4967696830e-01 duc= 4.5274776289e-01 -1.4441049661e-01 2.4521482387e-01 [I] overall tilt ux= -9.2753640072e-01 3.0949482555e-06 -4.9489100486e-01 uy= 1.2920196946e-06 -2.8700238618e-01 7.8731054740e-07 [I] storedr[0]= -1.1021083475e-02 -9.0775604342e-04 -2.2310722113e-03 [I] originally 5184 atoms [I] insert 0 atoms [I] now 5184 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 5184 atoms [I] remove 108 atoms [I] now 5076 atoms [I] NP=5076 n=5076 [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 Aug 23 20:19:40 2023 CPU time spent: 0.433446 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 Aug 23 20:20:28 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 5 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 22 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=7920 [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) = 0.27791930643697 [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= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=6.703370e+01 pxpb=0.000000e+00 pypb=9.831609e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 3602 need remove atom 3607 need remove atom 3608 need remove atom 3615 need remove atom 3623 need remove atom 3629 need remove atom 3638 need remove atom 3643 need remove atom 3644 need remove atom 3651 need remove atom 3659 need remove atom 3665 need remove atom 3674 need remove atom 3679 need remove atom 3680 need remove atom 3687 need remove atom 3695 need remove atom 3701 need remove atom 3710 need remove atom 3715 need remove atom 3716 need remove atom 3723 need remove atom 3731 need remove atom 3737 need remove atom 3746 need remove atom 3751 need remove atom 3752 need remove atom 3759 need remove atom 3767 need remove atom 3773 need remove atom 3782 need remove atom 3787 need remove atom 3788 need remove atom 3795 need remove atom 3803 need remove atom 3809 need remove atom 3818 need remove atom 3823 need remove atom 3824 need remove atom 3831 need remove atom 3839 need remove atom 3845 need remove atom 3854 need remove atom 3859 need remove atom 3860 need remove atom 3867 need remove atom 3875 need remove atom 3881 need remove atom 3890 need remove atom 3895 need remove atom 3896 need remove atom 3903 need remove atom 3911 need remove atom 3917 need remove atom 3926 need remove atom 3931 need remove atom 3932 need remove atom 3939 need remove atom 3947 need remove atom 3953 need remove atom 3962 need remove atom 3967 need remove atom 3968 need remove atom 3975 need remove atom 3983 need remove atom 3989 need remove atom 3998 need remove atom 4003 need remove atom 4004 need remove atom 4011 need remove atom 4019 need remove atom 4025 need remove atom 4034 need remove atom 4039 need remove atom 4040 need remove atom 4047 need remove atom 4055 need remove atom 4061 need remove atom 4070 need remove atom 4075 need remove atom 4076 need remove atom 4083 need remove atom 4091 need remove atom 4097 need remove atom 4106 need remove atom 4111 need remove atom 4112 need remove atom 4119 need remove atom 4127 need remove atom 4133 need remove atom 4142 need remove atom 4147 need remove atom 4148 need remove atom 4155 need remove atom 4163 need remove atom 4169 need remove atom 4178 need remove atom 4183 need remove atom 4184 need remove atom 4191 need remove atom 4199 need remove atom 4205 need remove atom 4214 need remove atom 4219 need remove atom 4220 need remove atom 4227 need remove atom 4235 need remove atom 4241 need remove atom 4250 need remove atom 4255 need remove atom 4256 need remove atom 4263 need remove atom 4271 need remove atom 4277 need remove atom 4286 need remove atom 4291 need remove atom 4292 need remove atom 4299 need remove atom 4307 need remove atom 4313 need remove atom 4322 need remove atom 4327 need remove atom 4328 need remove atom 4335 need remove atom 4343 need remove atom 4349 need remove atom 4358 need remove atom 4363 need remove atom 4364 need remove atom 4371 need remove atom 4379 need remove atom 4385 [I] need removenum=132 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5013945237e-01 1.4346299544e-01 2.4277258826e-01 dub= -4.7189430277e-01 1.4346576800e-01 -2.4687186705e-01 duc= 4.5014076673e-01 -1.4521794540e-01 2.4277337114e-01 [I] overall tilt ux= -9.2203375514e-01 2.7725574692e-06 -4.8964445531e-01 uy= 1.3143655214e-06 -2.8868094084e-01 7.8288379568e-07 [I] storedr[0]= -1.0876768019e-02 -8.7608870074e-04 -2.0492479560e-03 [I] originally 7920 atoms [I] insert 0 atoms [I] now 7920 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 7920 atoms [I] remove 132 atoms [I] now 7788 atoms [I] NP=7788 n=7788 [I] ASSIGN finalcnfile = dipole_1.7.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_1.7.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_1.7.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 20:20:29 2023 CPU time spent: 0.656333 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 Aug 23 20:21:29 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 6 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 27 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=17496 [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) = 0.055555555555556 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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 5.5555555556e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=8.044044e+01 pxpb=0.000000e+00 pypb=1.206607e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 6598 need remove atom 6607 need remove atom 6621 need remove atom 6623 need remove atom 6634 need remove atom 6643 need remove atom 6657 need remove atom 6659 need remove atom 6670 need remove atom 6679 need remove atom 6693 need remove atom 6695 need remove atom 6706 need remove atom 6715 need remove atom 6729 need remove atom 6731 need remove atom 6742 need remove atom 6751 need remove atom 6765 need remove atom 6767 need remove atom 6778 need remove atom 6787 need remove atom 6801 need remove atom 6803 need remove atom 6814 need remove atom 6823 need remove atom 6837 need remove atom 6839 need remove atom 6850 need remove atom 6859 need remove atom 6873 need remove atom 6875 need remove atom 6886 need remove atom 6895 need remove atom 6909 need remove atom 6911 need remove atom 6922 need remove atom 6931 need remove atom 6945 need remove atom 6947 need remove atom 6958 need remove atom 6967 need remove atom 6981 need remove atom 6983 need remove atom 6994 need remove atom 7003 need remove atom 7017 need remove atom 7019 need remove atom 7030 need remove atom 7039 need remove atom 7053 need remove atom 7055 need remove atom 7066 need remove atom 7075 need remove atom 7089 need remove atom 7091 need remove atom 7102 need remove atom 7111 need remove atom 7125 need remove atom 7127 need remove atom 7138 need remove atom 7147 need remove atom 7161 need remove atom 7163 need remove atom 7174 need remove atom 7183 need remove atom 7197 need remove atom 7199 need remove atom 7210 need remove atom 7219 need remove atom 7233 need remove atom 7235 need remove atom 7246 need remove atom 7255 need remove atom 7269 need remove atom 7271 need remove atom 7282 need remove atom 7291 need remove atom 7305 need remove atom 7307 need remove atom 7318 need remove atom 7327 need remove atom 7341 need remove atom 7343 need remove atom 7354 need remove atom 7363 need remove atom 7377 need remove atom 7379 need remove atom 7390 need remove atom 7399 need remove atom 7413 need remove atom 7415 need remove atom 7426 need remove atom 7435 need remove atom 7449 need remove atom 7451 need remove atom 7462 need remove atom 7471 need remove atom 7485 need remove atom 7487 need remove atom 7498 need remove atom 7507 need remove atom 7521 need remove atom 7523 need remove atom 7534 need remove atom 7543 need remove atom 7557 need remove atom 7559 need remove atom 7570 need remove atom 7579 need remove atom 7593 need remove atom 7595 need remove atom 7606 need remove atom 7615 need remove atom 7629 need remove atom 7631 need remove atom 7642 need remove atom 7651 need remove atom 7665 need remove atom 7667 need remove atom 7678 need remove atom 7687 need remove atom 7701 need remove atom 7703 need remove atom 7714 need remove atom 7723 need remove atom 7737 need remove atom 7739 need remove atom 7750 need remove atom 7759 need remove atom 7773 need remove atom 7775 need remove atom 7786 need remove atom 7795 need remove atom 7809 need remove atom 7811 need remove atom 7822 need remove atom 7831 need remove atom 7845 need remove atom 7847 need remove atom 7858 need remove atom 7867 need remove atom 7881 need remove atom 7883 need remove atom 7894 need remove atom 7903 need remove atom 7917 need remove atom 7919 need remove atom 7930 need remove atom 7939 need remove atom 7953 need remove atom 7955 need remove atom 7966 need remove atom 7975 need remove atom 7989 need remove atom 7991 need remove atom 8011 need remove atom 8025 need remove atom 8047 need remove atom 8061 need remove atom 8083 need remove atom 8097 need remove atom 9504 need remove atom 9507 need remove atom 9540 need remove atom 9543 need remove atom 9576 need remove atom 9579 need remove atom 9612 need remove atom 9615 need remove atom 9648 need remove atom 9651 need remove atom 9684 need remove atom 9687 need remove atom 9720 need remove atom 9723 need remove atom 9756 need remove atom 9759 need remove atom 9792 need remove atom 9795 need remove atom 9828 need remove atom 9831 need remove atom 9864 need remove atom 9867 need remove atom 9900 need remove atom 9903 need remove atom 9936 need remove atom 9939 need remove atom 9972 need remove atom 9975 need remove atom 10008 need remove atom 10011 need remove atom 10044 need remove atom 10047 need remove atom 10080 need remove atom 10083 need remove atom 10116 need remove atom 10119 need remove atom 10152 need remove atom 10155 need remove atom 10188 need remove atom 10191 need remove atom 10224 need remove atom 10227 need remove atom 10260 need remove atom 10263 need remove atom 10296 need remove atom 10299 need remove atom 10332 need remove atom 10335 need remove atom 10368 need remove atom 10371 need remove atom 10404 need remove atom 10407 need remove atom 10440 need remove atom 10443 need remove atom 10476 need remove atom 10479 need remove atom 10512 need remove atom 10515 need remove atom 10548 need remove atom 10551 need remove atom 10584 need remove atom 10587 need remove atom 10620 need remove atom 10623 need remove atom 10656 need remove atom 10659 need remove atom 10692 need remove atom 10695 need remove atom 10728 need remove atom 10731 need remove atom 10764 need remove atom 10767 need remove atom 10800 need remove atom 10803 need remove atom 10836 need remove atom 10839 need remove atom 10872 need remove atom 10875 need remove atom 10908 need remove atom 10944 need remove atom 10980 [I] need removenum=243 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5274647088e-01 1.4259188957e-01 2.4521403656e-01 dub= -4.7478992984e-01 1.4259498452e-01 -2.4967696830e-01 duc= 4.5274776289e-01 -1.4441049661e-01 2.4521482387e-01 [I] overall tilt ux= -9.2753640072e-01 3.0949482545e-06 -4.9489100486e-01 uy= 1.2920196920e-06 -2.8700238618e-01 7.8731054787e-07 [I] storedr[0]= -1.1021083475e-02 -9.0775604343e-04 -2.2310722113e-03 [I] originally 17496 atoms [I] insert 0 atoms [I] now 17496 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 17496 atoms [I] remove 243 atoms [I] now 17253 atoms [I] NP=17253 n=17253 [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 Aug 23 20:21:30 2023 CPU time spent: 1.488303 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 Aug 23 20:21:42 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 8 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 36 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=31104 [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) = 0.020833333333333 [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) = 0.27791930643697 [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= 2.0833333333e-02 0.0000000000e+00 5.5555555556e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=1.072539e+02 pxpb=0.000000e+00 pypb=1.608809e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 12646 need remove atom 12671 need remove atom 12682 need remove atom 12707 need remove atom 12718 need remove atom 12743 need remove atom 12754 need remove atom 12763 need remove atom 12777 need remove atom 12779 need remove atom 12790 need remove atom 12799 need remove atom 12813 need remove atom 12815 need remove atom 12826 need remove atom 12835 need remove atom 12849 need remove atom 12851 need remove atom 12862 need remove atom 12871 need remove atom 12885 need remove atom 12887 need remove atom 12898 need remove atom 12907 need remove atom 12921 need remove atom 12923 need remove atom 12934 need remove atom 12943 need remove atom 12957 need remove atom 12959 need remove atom 12970 need remove atom 12979 need remove atom 12993 need remove atom 12995 need remove atom 13006 need remove atom 13015 need remove atom 13029 need remove atom 13031 need remove atom 13042 need remove atom 13051 need remove atom 13065 need remove atom 13067 need remove atom 13078 need remove atom 13087 need remove atom 13101 need remove atom 13103 need remove atom 13114 need remove atom 13123 need remove atom 13137 need remove atom 13139 need remove atom 13150 need remove atom 13159 need remove atom 13173 need remove atom 13175 need remove atom 13186 need remove atom 13195 need remove atom 13209 need remove atom 13211 need remove atom 13222 need remove atom 13231 need remove atom 13245 need remove atom 13247 need remove atom 13258 need remove atom 13267 need remove atom 13281 need remove atom 13283 need remove atom 13294 need remove atom 13303 need remove atom 13317 need remove atom 13319 need remove atom 13330 need remove atom 13339 need remove atom 13353 need remove atom 13355 need remove atom 13366 need remove atom 13375 need remove atom 13389 need remove atom 13391 need remove atom 13402 need remove atom 13411 need remove atom 13425 need remove atom 13427 need remove atom 13438 need remove atom 13447 need remove atom 13461 need remove atom 13463 need remove atom 13474 need remove atom 13483 need remove atom 13497 need remove atom 13499 need remove atom 13510 need remove atom 13519 need remove atom 13533 need remove atom 13535 need remove atom 13546 need remove atom 13555 need remove atom 13569 need remove atom 13571 need remove atom 13582 need remove atom 13591 need remove atom 13605 need remove atom 13607 need remove atom 13618 need remove atom 13627 need remove atom 13641 need remove atom 13643 need remove atom 13654 need remove atom 13663 need remove atom 13677 need remove atom 13679 need remove atom 13690 need remove atom 13699 need remove atom 13713 need remove atom 13715 need remove atom 13726 need remove atom 13735 need remove atom 13749 need remove atom 13751 need remove atom 13762 need remove atom 13771 need remove atom 13785 need remove atom 13787 need remove atom 13798 need remove atom 13807 need remove atom 13821 need remove atom 13823 need remove atom 13834 need remove atom 13843 need remove atom 13857 need remove atom 13859 need remove atom 13870 need remove atom 13879 need remove atom 13893 need remove atom 13895 need remove atom 13906 need remove atom 13915 need remove atom 13929 need remove atom 13931 need remove atom 13942 need remove atom 13951 need remove atom 13965 need remove atom 13967 need remove atom 13978 need remove atom 13987 need remove atom 14001 need remove atom 14003 need remove atom 14014 need remove atom 14023 need remove atom 14037 need remove atom 14039 need remove atom 14050 need remove atom 14059 need remove atom 14073 need remove atom 14075 need remove atom 14086 need remove atom 14095 need remove atom 14109 need remove atom 14111 need remove atom 14122 need remove atom 14131 need remove atom 14145 need remove atom 14147 need remove atom 14158 need remove atom 14167 need remove atom 14181 need remove atom 14183 need remove atom 14194 need remove atom 14203 need remove atom 14217 need remove atom 14219 need remove atom 14230 need remove atom 14239 need remove atom 14253 need remove atom 14255 need remove atom 14266 need remove atom 14275 need remove atom 14289 need remove atom 14291 need remove atom 14302 need remove atom 14311 need remove atom 14325 need remove atom 14327 need remove atom 14338 need remove atom 14347 need remove atom 14361 need remove atom 14363 need remove atom 14374 need remove atom 14383 need remove atom 14397 need remove atom 14399 need remove atom 14410 need remove atom 14419 need remove atom 14433 need remove atom 14435 need remove atom 14446 need remove atom 14455 need remove atom 14469 need remove atom 14471 need remove atom 14482 need remove atom 14491 need remove atom 14505 need remove atom 14507 need remove atom 14518 need remove atom 14527 need remove atom 14541 need remove atom 14543 need remove atom 14554 need remove atom 14563 need remove atom 14577 need remove atom 14579 need remove atom 14599 need remove atom 14613 need remove atom 14635 need remove atom 14649 need remove atom 14671 need remove atom 14685 need remove atom 16527 need remove atom 16563 need remove atom 16599 need remove atom 16632 need remove atom 16635 need remove atom 16668 need remove atom 16671 need remove atom 16704 need remove atom 16707 need remove atom 16740 need remove atom 16743 need remove atom 16776 need remove atom 16779 need remove atom 16812 need remove atom 16815 need remove atom 16848 need remove atom 16851 need remove atom 16884 need remove atom 16887 need remove atom 16920 need remove atom 16923 need remove atom 16956 need remove atom 16959 need remove atom 16992 need remove atom 16995 need remove atom 17028 need remove atom 17031 need remove atom 17064 need remove atom 17067 need remove atom 17100 need remove atom 17103 need remove atom 17136 need remove atom 17139 need remove atom 17172 need remove atom 17175 need remove atom 17208 need remove atom 17211 need remove atom 17244 need remove atom 17247 need remove atom 17280 need remove atom 17283 need remove atom 17316 need remove atom 17319 need remove atom 17352 need remove atom 17355 need remove atom 17388 need remove atom 17391 need remove atom 17424 need remove atom 17427 need remove atom 17460 need remove atom 17463 need remove atom 17496 need remove atom 17499 need remove atom 17532 need remove atom 17535 need remove atom 17568 need remove atom 17571 need remove atom 17604 need remove atom 17607 need remove atom 17640 need remove atom 17643 need remove atom 17676 need remove atom 17679 need remove atom 17712 need remove atom 17715 need remove atom 17748 need remove atom 17751 need remove atom 17784 need remove atom 17787 need remove atom 17820 need remove atom 17823 need remove atom 17856 need remove atom 17859 need remove atom 17892 need remove atom 17895 need remove atom 17928 need remove atom 17931 need remove atom 17964 need remove atom 17967 need remove atom 18000 need remove atom 18003 need remove atom 18036 need remove atom 18039 need remove atom 18072 need remove atom 18075 need remove atom 18108 need remove atom 18111 need remove atom 18144 need remove atom 18147 need remove atom 18180 need remove atom 18183 need remove atom 18216 need remove atom 18219 need remove atom 18252 need remove atom 18255 need remove atom 18288 need remove atom 18291 need remove atom 18324 need remove atom 18327 need remove atom 18360 need remove atom 18363 need remove atom 18396 need remove atom 18399 need remove atom 18432 need remove atom 18435 need remove atom 18468 need remove atom 18504 need remove atom 18540 [I] need removenum=324 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5274647088e-01 1.4259188957e-01 2.4521403656e-01 dub= -4.7478992984e-01 1.4259498452e-01 -2.4967696830e-01 duc= 4.5274776289e-01 -1.4441049661e-01 2.4521482387e-01 [I] overall tilt ux= -9.2753640072e-01 3.0949482551e-06 -4.9489100486e-01 uy= 1.2920196946e-06 -2.8700238618e-01 7.8731054740e-07 [I] storedr[0]= -1.1021083475e-02 -9.0775604343e-04 -2.2310722113e-03 [I] originally 31104 atoms [I] insert 0 atoms [I] now 31104 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 31104 atoms [I] remove 324 atoms [I] now 30780 atoms [I] NP=30780 n=30780 [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 Aug 23 20:21:45 2023 CPU time spent: 2.619105 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 Aug 23 20:22:12 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 9 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 40 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=51840 [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) = 0.041666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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 4.1666666667e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=1.206607e+02 pxpb=0.000000e+00 pypb=1.787565e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 24487 need remove atom 24502 need remove atom 24503 need remove atom 24523 need remove atom 24538 need remove atom 24539 need remove atom 24559 need remove atom 24574 need remove atom 24575 need remove atom 24595 need remove atom 24610 need remove atom 24611 need remove atom 24626 need remove atom 24631 need remove atom 24638 need remove atom 24646 need remove atom 24647 need remove atom 24653 need remove atom 24662 need remove atom 24667 need remove atom 24674 need remove atom 24682 need remove atom 24683 need remove atom 24689 need remove atom 24698 need remove atom 24703 need remove atom 24710 need remove atom 24718 need remove atom 24719 need remove atom 24725 need remove atom 24734 need remove atom 24739 need remove atom 24746 need remove atom 24754 need remove atom 24755 need remove atom 24761 need remove atom 24770 need remove atom 24775 need remove atom 24782 need remove atom 24790 need remove atom 24791 need remove atom 24797 need remove atom 24806 need remove atom 24811 need remove atom 24818 need remove atom 24826 need remove atom 24827 need remove atom 24833 need remove atom 24842 need remove atom 24847 need remove atom 24854 need remove atom 24862 need remove atom 24863 need remove atom 24869 need remove atom 24878 need remove atom 24883 need remove atom 24890 need remove atom 24898 need remove atom 24899 need remove atom 24905 need remove atom 24914 need remove atom 24919 need remove atom 24926 need remove atom 24934 need remove atom 24935 need remove atom 24941 need remove atom 24950 need remove atom 24955 need remove atom 24962 need remove atom 24970 need remove atom 24971 need remove atom 24977 need remove atom 24986 need remove atom 24991 need remove atom 24998 need remove atom 25006 need remove atom 25007 need remove atom 25013 need remove atom 25022 need remove atom 25027 need remove atom 25034 need remove atom 25042 need remove atom 25043 need remove atom 25049 need remove atom 25058 need remove atom 25063 need remove atom 25070 need remove atom 25078 need remove atom 25079 need remove atom 25085 need remove atom 25094 need remove atom 25099 need remove atom 25106 need remove atom 25114 need remove atom 25115 need remove atom 25121 need remove atom 25130 need remove atom 25135 need remove atom 25142 need remove atom 25150 need remove atom 25151 need remove atom 25157 need remove atom 25166 need remove atom 25171 need remove atom 25178 need remove atom 25186 need remove atom 25187 need remove atom 25193 need remove atom 25202 need remove atom 25207 need remove atom 25214 need remove atom 25222 need remove atom 25223 need remove atom 25229 need remove atom 25238 need remove atom 25243 need remove atom 25250 need remove atom 25258 need remove atom 25259 need remove atom 25265 need remove atom 25274 need remove atom 25279 need remove atom 25286 need remove atom 25294 need remove atom 25295 need remove atom 25301 need remove atom 25310 need remove atom 25315 need remove atom 25322 need remove atom 25330 need remove atom 25331 need remove atom 25337 need remove atom 25346 need remove atom 25351 need remove atom 25358 need remove atom 25366 need remove atom 25367 need remove atom 25373 need remove atom 25382 need remove atom 25387 need remove atom 25394 need remove atom 25402 need remove atom 25403 need remove atom 25409 need remove atom 25418 need remove atom 25423 need remove atom 25430 need remove atom 25438 need remove atom 25439 need remove atom 25445 need remove atom 25454 need remove atom 25459 need remove atom 25466 need remove atom 25474 need remove atom 25475 need remove atom 25481 need remove atom 25490 need remove atom 25495 need remove atom 25502 need remove atom 25510 need remove atom 25511 need remove atom 25517 need remove atom 25526 need remove atom 25531 need remove atom 25538 need remove atom 25546 need remove atom 25547 need remove atom 25553 need remove atom 25562 need remove atom 25567 need remove atom 25574 need remove atom 25582 need remove atom 25583 need remove atom 25589 need remove atom 25598 need remove atom 25603 need remove atom 25610 need remove atom 25618 need remove atom 25619 need remove atom 25625 need remove atom 25634 need remove atom 25639 need remove atom 25646 need remove atom 25654 need remove atom 25655 need remove atom 25661 need remove atom 25670 need remove atom 25675 need remove atom 25682 need remove atom 25690 need remove atom 25691 need remove atom 25697 need remove atom 25706 need remove atom 25711 need remove atom 25718 need remove atom 25726 need remove atom 25727 need remove atom 25733 need remove atom 25742 need remove atom 25747 need remove atom 25754 need remove atom 25762 need remove atom 25763 need remove atom 25769 need remove atom 25778 need remove atom 25783 need remove atom 25790 need remove atom 25798 need remove atom 25799 need remove atom 25805 need remove atom 25814 need remove atom 25819 need remove atom 25826 need remove atom 25834 need remove atom 25835 need remove atom 25841 need remove atom 25850 need remove atom 25855 need remove atom 25862 need remove atom 25870 need remove atom 25871 need remove atom 25877 need remove atom 25886 need remove atom 25891 need remove atom 25898 need remove atom 25906 need remove atom 25907 need remove atom 25913 need remove atom 25922 need remove atom 25927 need remove atom 25934 need remove atom 25942 need remove atom 25943 need remove atom 25949 need remove atom 25958 need remove atom 25963 need remove atom 25970 need remove atom 25978 need remove atom 25979 need remove atom 25985 need remove atom 25994 need remove atom 25999 need remove atom 26006 need remove atom 26014 need remove atom 26015 need remove atom 26021 need remove atom 26030 need remove atom 26035 need remove atom 26042 need remove atom 26050 need remove atom 26051 need remove atom 26057 need remove atom 26066 need remove atom 26071 need remove atom 26078 need remove atom 26086 need remove atom 26087 need remove atom 26093 need remove atom 26102 need remove atom 26107 need remove atom 26114 need remove atom 26122 need remove atom 26123 need remove atom 26129 need remove atom 26138 need remove atom 26143 need remove atom 26150 need remove atom 26158 need remove atom 26159 need remove atom 26165 need remove atom 26174 need remove atom 26179 need remove atom 26186 need remove atom 26194 need remove atom 26195 need remove atom 26201 need remove atom 26210 need remove atom 26215 need remove atom 26222 need remove atom 26230 need remove atom 26231 need remove atom 26237 need remove atom 26246 need remove atom 26251 need remove atom 26258 need remove atom 26266 need remove atom 26267 need remove atom 26273 need remove atom 26282 need remove atom 26287 need remove atom 26294 need remove atom 26302 need remove atom 26303 need remove atom 26309 need remove atom 26318 need remove atom 26323 need remove atom 26330 need remove atom 26338 need remove atom 26339 need remove atom 26345 need remove atom 26354 need remove atom 26359 need remove atom 26366 need remove atom 26374 need remove atom 26375 need remove atom 26381 need remove atom 26390 need remove atom 26395 need remove atom 26402 need remove atom 26410 need remove atom 26411 need remove atom 26417 need remove atom 26426 need remove atom 26431 need remove atom 26438 need remove atom 26446 need remove atom 26447 need remove atom 26453 need remove atom 26462 need remove atom 26467 need remove atom 26474 need remove atom 26482 need remove atom 26483 need remove atom 26489 need remove atom 26498 need remove atom 26503 need remove atom 26510 need remove atom 26518 need remove atom 26519 need remove atom 26525 need remove atom 26534 need remove atom 26539 need remove atom 26546 need remove atom 26554 need remove atom 26555 need remove atom 26561 need remove atom 26570 need remove atom 26575 need remove atom 26582 need remove atom 26590 need remove atom 26591 need remove atom 26597 need remove atom 26606 need remove atom 26611 need remove atom 26618 need remove atom 26626 need remove atom 26627 need remove atom 26633 need remove atom 26642 need remove atom 26647 need remove atom 26654 need remove atom 26662 need remove atom 26663 need remove atom 26669 need remove atom 26678 need remove atom 26683 need remove atom 26690 need remove atom 26698 need remove atom 26699 need remove atom 26705 need remove atom 26714 need remove atom 26719 need remove atom 26726 need remove atom 26734 need remove atom 26735 need remove atom 26741 need remove atom 26750 need remove atom 26755 need remove atom 26762 need remove atom 26770 need remove atom 26771 need remove atom 26777 need remove atom 26786 need remove atom 26791 need remove atom 26798 need remove atom 26806 need remove atom 26807 need remove atom 26813 need remove atom 26822 need remove atom 26827 need remove atom 26834 need remove atom 26842 need remove atom 26843 need remove atom 26849 need remove atom 26858 need remove atom 26863 need remove atom 26870 need remove atom 26878 need remove atom 26879 need remove atom 26885 need remove atom 26894 need remove atom 26899 need remove atom 26906 need remove atom 26914 need remove atom 26915 need remove atom 26921 need remove atom 26930 need remove atom 26935 need remove atom 26942 need remove atom 26950 need remove atom 26951 need remove atom 26957 need remove atom 26966 need remove atom 26971 need remove atom 26978 need remove atom 26986 need remove atom 26987 need remove atom 26993 need remove atom 27002 need remove atom 27007 need remove atom 27014 need remove atom 27022 need remove atom 27023 need remove atom 27029 need remove atom 27038 need remove atom 27043 need remove atom 27050 need remove atom 27058 need remove atom 27059 need remove atom 27065 need remove atom 27074 need remove atom 27079 need remove atom 27086 need remove atom 27094 need remove atom 27095 need remove atom 27101 need remove atom 27110 need remove atom 27115 need remove atom 27122 need remove atom 27130 need remove atom 27131 need remove atom 27137 need remove atom 27146 need remove atom 27151 need remove atom 27158 need remove atom 27166 need remove atom 27167 need remove atom 27173 need remove atom 27182 need remove atom 27187 need remove atom 27194 need remove atom 27202 need remove atom 27203 need remove atom 27209 need remove atom 27218 need remove atom 27223 need remove atom 27230 need remove atom 27238 need remove atom 27239 need remove atom 27245 need remove atom 27254 need remove atom 27259 need remove atom 27266 need remove atom 27274 need remove atom 27275 need remove atom 27281 need remove atom 27290 need remove atom 27295 need remove atom 27302 need remove atom 27310 need remove atom 27311 need remove atom 27317 need remove atom 27326 need remove atom 27331 need remove atom 27338 need remove atom 27346 need remove atom 27347 need remove atom 27353 need remove atom 27362 need remove atom 27374 need remove atom 27389 need remove atom 27398 need remove atom 27410 need remove atom 27425 need remove atom 27434 need remove atom 27446 need remove atom 27461 need remove atom 27470 need remove atom 27482 need remove atom 27497 [I] need removenum=480 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5131274027e-01 1.4307375266e-01 2.4386685296e-01 dub= -4.7319986902e-01 1.4307667193e-01 -2.4812940432e-01 duc= 4.5131404476e-01 -1.4485719045e-01 2.4386763791e-01 [I] overall tilt ux= -9.2451260929e-01 2.9192689512e-06 -4.9199625728e-01 uy= 1.3044865662e-06 -2.8793094310e-01 7.8494468445e-07 [I] storedr[0]= -1.0942912133e-02 -8.9025925927e-04 -2.1308832047e-03 [I] originally 51840 atoms [I] insert 0 atoms [I] now 51840 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 51840 atoms [I] remove 480 atoms [I] now 51360 atoms [I] NP=51360 n=51360 [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 Aug 23 20:22:17 2023 CPU time spent: 4.357914 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 Aug 23 20:22:55 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 10 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 45 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=64800 [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) = 0.041666666666667 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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 4.1666666667e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=1.340674e+02 pxpb=0.000000e+00 pypb=2.011011e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 27514 need remove atom 27531 need remove atom 27539 need remove atom 27550 need remove atom 27567 need remove atom 27575 need remove atom 27586 need remove atom 27603 need remove atom 27611 need remove atom 27622 need remove atom 27639 need remove atom 27647 need remove atom 27658 need remove atom 27667 need remove atom 27675 need remove atom 27680 need remove atom 27681 need remove atom 27683 need remove atom 27694 need remove atom 27703 need remove atom 27711 need remove atom 27716 need remove atom 27717 need remove atom 27719 need remove atom 27730 need remove atom 27739 need remove atom 27747 need remove atom 27752 need remove atom 27753 need remove atom 27755 need remove atom 27766 need remove atom 27775 need remove atom 27783 need remove atom 27788 need remove atom 27789 need remove atom 27791 need remove atom 27802 need remove atom 27811 need remove atom 27819 need remove atom 27824 need remove atom 27825 need remove atom 27827 need remove atom 27838 need remove atom 27847 need remove atom 27855 need remove atom 27860 need remove atom 27861 need remove atom 27863 need remove atom 27874 need remove atom 27883 need remove atom 27891 need remove atom 27896 need remove atom 27897 need remove atom 27899 need remove atom 27910 need remove atom 27919 need remove atom 27927 need remove atom 27932 need remove atom 27933 need remove atom 27935 need remove atom 27946 need remove atom 27955 need remove atom 27963 need remove atom 27968 need remove atom 27969 need remove atom 27971 need remove atom 27982 need remove atom 27991 need remove atom 27999 need remove atom 28004 need remove atom 28005 need remove atom 28007 need remove atom 28018 need remove atom 28027 need remove atom 28035 need remove atom 28040 need remove atom 28041 need remove atom 28043 need remove atom 28054 need remove atom 28063 need remove atom 28071 need remove atom 28076 need remove atom 28077 need remove atom 28079 need remove atom 28090 need remove atom 28099 need remove atom 28107 need remove atom 28112 need remove atom 28113 need remove atom 28115 need remove atom 28126 need remove atom 28135 need remove atom 28143 need remove atom 28148 need remove atom 28149 need remove atom 28151 need remove atom 28162 need remove atom 28171 need remove atom 28179 need remove atom 28184 need remove atom 28185 need remove atom 28187 need remove atom 28198 need remove atom 28207 need remove atom 28215 need remove atom 28220 need remove atom 28221 need remove atom 28223 need remove atom 28234 need remove atom 28243 need remove atom 28251 need remove atom 28256 need remove atom 28257 need remove atom 28259 need remove atom 28270 need remove atom 28279 need remove atom 28287 need remove atom 28292 need remove atom 28293 need remove atom 28295 need remove atom 28306 need remove atom 28315 need remove atom 28323 need remove atom 28328 need remove atom 28329 need remove atom 28331 need remove atom 28342 need remove atom 28351 need remove atom 28359 need remove atom 28364 need remove atom 28365 need remove atom 28367 need remove atom 28378 need remove atom 28387 need remove atom 28395 need remove atom 28400 need remove atom 28401 need remove atom 28403 need remove atom 28414 need remove atom 28423 need remove atom 28431 need remove atom 28436 need remove atom 28437 need remove atom 28439 need remove atom 28450 need remove atom 28459 need remove atom 28467 need remove atom 28472 need remove atom 28473 need remove atom 28475 need remove atom 28486 need remove atom 28495 need remove atom 28503 need remove atom 28508 need remove atom 28509 need remove atom 28511 need remove atom 28522 need remove atom 28531 need remove atom 28539 need remove atom 28544 need remove atom 28545 need remove atom 28547 need remove atom 28558 need remove atom 28567 need remove atom 28575 need remove atom 28580 need remove atom 28581 need remove atom 28583 need remove atom 28594 need remove atom 28603 need remove atom 28611 need remove atom 28616 need remove atom 28617 need remove atom 28619 need remove atom 28630 need remove atom 28639 need remove atom 28647 need remove atom 28652 need remove atom 28653 need remove atom 28655 need remove atom 28666 need remove atom 28675 need remove atom 28683 need remove atom 28688 need remove atom 28689 need remove atom 28691 need remove atom 28702 need remove atom 28711 need remove atom 28719 need remove atom 28724 need remove atom 28725 need remove atom 28727 need remove atom 28738 need remove atom 28747 need remove atom 28755 need remove atom 28760 need remove atom 28761 need remove atom 28763 need remove atom 28774 need remove atom 28783 need remove atom 28791 need remove atom 28796 need remove atom 28797 need remove atom 28799 need remove atom 28810 need remove atom 28819 need remove atom 28827 need remove atom 28832 need remove atom 28833 need remove atom 28835 need remove atom 28846 need remove atom 28855 need remove atom 28863 need remove atom 28868 need remove atom 28869 need remove atom 28871 need remove atom 28882 need remove atom 28891 need remove atom 28899 need remove atom 28904 need remove atom 28905 need remove atom 28907 need remove atom 28918 need remove atom 28927 need remove atom 28935 need remove atom 28940 need remove atom 28941 need remove atom 28943 need remove atom 28954 need remove atom 28963 need remove atom 28971 need remove atom 28976 need remove atom 28977 need remove atom 28979 need remove atom 28990 need remove atom 28999 need remove atom 29007 need remove atom 29012 need remove atom 29013 need remove atom 29015 need remove atom 29026 need remove atom 29035 need remove atom 29043 need remove atom 29048 need remove atom 29049 need remove atom 29051 need remove atom 29062 need remove atom 29071 need remove atom 29079 need remove atom 29084 need remove atom 29085 need remove atom 29087 need remove atom 29098 need remove atom 29107 need remove atom 29115 need remove atom 29120 need remove atom 29121 need remove atom 29123 need remove atom 29134 need remove atom 29143 need remove atom 29151 need remove atom 29156 need remove atom 29157 need remove atom 29159 need remove atom 29170 need remove atom 29179 need remove atom 29187 need remove atom 29192 need remove atom 29193 need remove atom 29195 need remove atom 29206 need remove atom 29215 need remove atom 29223 need remove atom 29228 need remove atom 29229 need remove atom 29231 need remove atom 29242 need remove atom 29251 need remove atom 29259 need remove atom 29264 need remove atom 29265 need remove atom 29267 need remove atom 29278 need remove atom 29287 need remove atom 29295 need remove atom 29300 need remove atom 29301 need remove atom 29303 need remove atom 29314 need remove atom 29323 need remove atom 29331 need remove atom 29336 need remove atom 29337 need remove atom 29339 need remove atom 29350 need remove atom 29359 need remove atom 29367 need remove atom 29372 need remove atom 29373 need remove atom 29375 need remove atom 29386 need remove atom 29395 need remove atom 29403 need remove atom 29408 need remove atom 29409 need remove atom 29411 need remove atom 29422 need remove atom 29431 need remove atom 29439 need remove atom 29444 need remove atom 29445 need remove atom 29447 need remove atom 29458 need remove atom 29467 need remove atom 29475 need remove atom 29480 need remove atom 29481 need remove atom 29483 need remove atom 29494 need remove atom 29503 need remove atom 29511 need remove atom 29516 need remove atom 29517 need remove atom 29519 need remove atom 29530 need remove atom 29539 need remove atom 29547 need remove atom 29552 need remove atom 29553 need remove atom 29555 need remove atom 29566 need remove atom 29575 need remove atom 29583 need remove atom 29588 need remove atom 29589 need remove atom 29591 need remove atom 29602 need remove atom 29611 need remove atom 29619 need remove atom 29624 need remove atom 29625 need remove atom 29627 need remove atom 29638 need remove atom 29647 need remove atom 29655 need remove atom 29660 need remove atom 29661 need remove atom 29663 need remove atom 29674 need remove atom 29683 need remove atom 29691 need remove atom 29696 need remove atom 29697 need remove atom 29699 need remove atom 29710 need remove atom 29719 need remove atom 29727 need remove atom 29732 need remove atom 29733 need remove atom 29735 need remove atom 29746 need remove atom 29755 need remove atom 29763 need remove atom 29768 need remove atom 29769 need remove atom 29771 need remove atom 29782 need remove atom 29791 need remove atom 29799 need remove atom 29804 need remove atom 29805 need remove atom 29807 need remove atom 29818 need remove atom 29827 need remove atom 29835 need remove atom 29840 need remove atom 29841 need remove atom 29843 need remove atom 29854 need remove atom 29863 need remove atom 29871 need remove atom 29876 need remove atom 29877 need remove atom 29879 need remove atom 29890 need remove atom 29899 need remove atom 29907 need remove atom 29912 need remove atom 29913 need remove atom 29915 need remove atom 29926 need remove atom 29935 need remove atom 29943 need remove atom 29948 need remove atom 29949 need remove atom 29951 need remove atom 29962 need remove atom 29971 need remove atom 29979 need remove atom 29984 need remove atom 29985 need remove atom 29987 need remove atom 29998 need remove atom 30007 need remove atom 30015 need remove atom 30020 need remove atom 30021 need remove atom 30023 need remove atom 30034 need remove atom 30043 need remove atom 30051 need remove atom 30056 need remove atom 30057 need remove atom 30059 need remove atom 30070 need remove atom 30079 need remove atom 30087 need remove atom 30092 need remove atom 30093 need remove atom 30095 need remove atom 30106 need remove atom 30115 need remove atom 30123 need remove atom 30128 need remove atom 30129 need remove atom 30131 need remove atom 30142 need remove atom 30151 need remove atom 30159 need remove atom 30164 need remove atom 30165 need remove atom 30167 need remove atom 30178 need remove atom 30187 need remove atom 30195 need remove atom 30200 need remove atom 30201 need remove atom 30203 need remove atom 30214 need remove atom 30223 need remove atom 30231 need remove atom 30236 need remove atom 30237 need remove atom 30239 need remove atom 30250 need remove atom 30259 need remove atom 30267 need remove atom 30272 need remove atom 30273 need remove atom 30275 need remove atom 30286 need remove atom 30295 need remove atom 30303 need remove atom 30308 need remove atom 30309 need remove atom 30311 need remove atom 30322 need remove atom 30331 need remove atom 30339 need remove atom 30344 need remove atom 30345 need remove atom 30347 need remove atom 30358 need remove atom 30367 need remove atom 30375 need remove atom 30380 need remove atom 30381 need remove atom 30383 need remove atom 30394 need remove atom 30403 need remove atom 30411 need remove atom 30416 need remove atom 30417 need remove atom 30419 need remove atom 30430 need remove atom 30439 need remove atom 30447 need remove atom 30452 need remove atom 30453 need remove atom 30455 need remove atom 30466 need remove atom 30475 need remove atom 30483 need remove atom 30488 need remove atom 30489 need remove atom 30491 need remove atom 30502 need remove atom 30511 need remove atom 30519 need remove atom 30524 need remove atom 30525 need remove atom 30527 need remove atom 30538 need remove atom 30547 need remove atom 30555 need remove atom 30560 need remove atom 30561 need remove atom 30563 need remove atom 30574 need remove atom 30583 need remove atom 30591 need remove atom 30596 need remove atom 30597 need remove atom 30599 need remove atom 30610 need remove atom 30619 need remove atom 30627 need remove atom 30632 need remove atom 30633 need remove atom 30635 need remove atom 30646 need remove atom 30655 need remove atom 30663 need remove atom 30668 need remove atom 30669 need remove atom 30671 need remove atom 30682 need remove atom 30691 need remove atom 30699 need remove atom 30704 need remove atom 30705 need remove atom 30707 need remove atom 30718 need remove atom 30727 need remove atom 30735 need remove atom 30740 need remove atom 30741 need remove atom 30743 need remove atom 30754 need remove atom 30763 need remove atom 30771 need remove atom 30776 need remove atom 30777 need remove atom 30779 need remove atom 30790 need remove atom 30799 need remove atom 30807 need remove atom 30812 need remove atom 30813 need remove atom 30815 [I] need removenum=540 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5274647088e-01 1.4259188957e-01 2.4521403656e-01 dub= -4.7478992984e-01 1.4259498452e-01 -2.4967696830e-01 duc= 4.5274776289e-01 -1.4441049661e-01 2.4521482387e-01 [I] overall tilt ux= -9.2753640072e-01 3.0949482558e-06 -4.9489100486e-01 uy= 1.2920196940e-06 -2.8700238618e-01 7.8731054740e-07 [I] storedr[0]= -1.1021083475e-02 -9.0775604343e-04 -2.2310722113e-03 [I] originally 64800 atoms [I] insert 0 atoms [I] now 64800 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 64800 atoms [I] remove 540 atoms [I] now 64260 atoms [I] NP=64260 n=64260 [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 Aug 23 20:23:01 2023 CPU time spent: 5.444287 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 Aug 23 20:23:55 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 11 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 49 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=97020 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.015151515151515 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.033333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.5151515152e-02 0.0000000000e+00 3.3333333333e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=1.474741e+02 pxpb=0.000000e+00 pypb=2.189768e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 46267 need remove atom 46282 need remove atom 46283 need remove atom 46303 need remove atom 46318 need remove atom 46319 need remove atom 46339 need remove atom 46354 need remove atom 46355 need remove atom 46375 need remove atom 46390 need remove atom 46391 need remove atom 46411 need remove atom 46426 need remove atom 46427 need remove atom 46442 need remove atom 46447 need remove atom 46454 need remove atom 46462 need remove atom 46463 need remove atom 46469 need remove atom 46478 need remove atom 46483 need remove atom 46490 need remove atom 46498 need remove atom 46499 need remove atom 46505 need remove atom 46514 need remove atom 46519 need remove atom 46526 need remove atom 46534 need remove atom 46535 need remove atom 46541 need remove atom 46550 need remove atom 46555 need remove atom 46562 need remove atom 46570 need remove atom 46571 need remove atom 46577 need remove atom 46586 need remove atom 46591 need remove atom 46598 need remove atom 46606 need remove atom 46607 need remove atom 46613 need remove atom 46622 need remove atom 46627 need remove atom 46634 need remove atom 46642 need remove atom 46643 need remove atom 46649 need remove atom 46658 need remove atom 46663 need remove atom 46670 need remove atom 46678 need remove atom 46679 need remove atom 46685 need remove atom 46694 need remove atom 46699 need remove atom 46706 need remove atom 46714 need remove atom 46715 need remove atom 46721 need remove atom 46730 need remove atom 46735 need remove atom 46742 need remove atom 46750 need remove atom 46751 need remove atom 46757 need remove atom 46766 need remove atom 46771 need remove atom 46778 need remove atom 46786 need remove atom 46787 need remove atom 46793 need remove atom 46802 need remove atom 46807 need remove atom 46814 need remove atom 46822 need remove atom 46823 need remove atom 46829 need remove atom 46838 need remove atom 46843 need remove atom 46850 need remove atom 46858 need remove atom 46859 need remove atom 46865 need remove atom 46874 need remove atom 46879 need remove atom 46886 need remove atom 46894 need remove atom 46895 need remove atom 46901 need remove atom 46910 need remove atom 46915 need remove atom 46922 need remove atom 46930 need remove atom 46931 need remove atom 46937 need remove atom 46946 need remove atom 46951 need remove atom 46958 need remove atom 46966 need remove atom 46967 need remove atom 46973 need remove atom 46982 need remove atom 46987 need remove atom 46994 need remove atom 47002 need remove atom 47003 need remove atom 47009 need remove atom 47018 need remove atom 47023 need remove atom 47030 need remove atom 47038 need remove atom 47039 need remove atom 47045 need remove atom 47054 need remove atom 47059 need remove atom 47066 need remove atom 47074 need remove atom 47075 need remove atom 47081 need remove atom 47090 need remove atom 47095 need remove atom 47102 need remove atom 47110 need remove atom 47111 need remove atom 47117 need remove atom 47126 need remove atom 47131 need remove atom 47138 need remove atom 47146 need remove atom 47147 need remove atom 47153 need remove atom 47162 need remove atom 47167 need remove atom 47174 need remove atom 47182 need remove atom 47183 need remove atom 47189 need remove atom 47198 need remove atom 47203 need remove atom 47210 need remove atom 47218 need remove atom 47219 need remove atom 47225 need remove atom 47234 need remove atom 47239 need remove atom 47246 need remove atom 47254 need remove atom 47255 need remove atom 47261 need remove atom 47270 need remove atom 47275 need remove atom 47282 need remove atom 47290 need remove atom 47291 need remove atom 47297 need remove atom 47306 need remove atom 47311 need remove atom 47318 need remove atom 47326 need remove atom 47327 need remove atom 47333 need remove atom 47342 need remove atom 47347 need remove atom 47354 need remove atom 47362 need remove atom 47363 need remove atom 47369 need remove atom 47378 need remove atom 47383 need remove atom 47390 need remove atom 47398 need remove atom 47399 need remove atom 47405 need remove atom 47414 need remove atom 47419 need remove atom 47426 need remove atom 47434 need remove atom 47435 need remove atom 47441 need remove atom 47450 need remove atom 47455 need remove atom 47462 need remove atom 47470 need remove atom 47471 need remove atom 47477 need remove atom 47486 need remove atom 47491 need remove atom 47498 need remove atom 47506 need remove atom 47507 need remove atom 47513 need remove atom 47522 need remove atom 47527 need remove atom 47534 need remove atom 47542 need remove atom 47543 need remove atom 47549 need remove atom 47558 need remove atom 47563 need remove atom 47570 need remove atom 47578 need remove atom 47579 need remove atom 47585 need remove atom 47594 need remove atom 47599 need remove atom 47606 need remove atom 47614 need remove atom 47615 need remove atom 47621 need remove atom 47630 need remove atom 47635 need remove atom 47642 need remove atom 47650 need remove atom 47651 need remove atom 47657 need remove atom 47666 need remove atom 47671 need remove atom 47678 need remove atom 47686 need remove atom 47687 need remove atom 47693 need remove atom 47702 need remove atom 47707 need remove atom 47714 need remove atom 47722 need remove atom 47723 need remove atom 47729 need remove atom 47738 need remove atom 47743 need remove atom 47750 need remove atom 47758 need remove atom 47759 need remove atom 47765 need remove atom 47774 need remove atom 47779 need remove atom 47786 need remove atom 47794 need remove atom 47795 need remove atom 47801 need remove atom 47810 need remove atom 47815 need remove atom 47822 need remove atom 47830 need remove atom 47831 need remove atom 47837 need remove atom 47846 need remove atom 47851 need remove atom 47858 need remove atom 47866 need remove atom 47867 need remove atom 47873 need remove atom 47882 need remove atom 47887 need remove atom 47894 need remove atom 47902 need remove atom 47903 need remove atom 47909 need remove atom 47918 need remove atom 47923 need remove atom 47930 need remove atom 47938 need remove atom 47939 need remove atom 47945 need remove atom 47954 need remove atom 47959 need remove atom 47966 need remove atom 47974 need remove atom 47975 need remove atom 47981 need remove atom 47990 need remove atom 47995 need remove atom 48002 need remove atom 48010 need remove atom 48011 need remove atom 48017 need remove atom 48026 need remove atom 48031 need remove atom 48038 need remove atom 48046 need remove atom 48047 need remove atom 48053 need remove atom 48062 need remove atom 48067 need remove atom 48074 need remove atom 48082 need remove atom 48083 need remove atom 48089 need remove atom 48098 need remove atom 48103 need remove atom 48110 need remove atom 48118 need remove atom 48119 need remove atom 48125 need remove atom 48134 need remove atom 48139 need remove atom 48146 need remove atom 48154 need remove atom 48155 need remove atom 48161 need remove atom 48170 need remove atom 48175 need remove atom 48182 need remove atom 48190 need remove atom 48191 need remove atom 48197 need remove atom 48206 need remove atom 48211 need remove atom 48218 need remove atom 48226 need remove atom 48227 need remove atom 48233 need remove atom 48242 need remove atom 48247 need remove atom 48254 need remove atom 48262 need remove atom 48263 need remove atom 48269 need remove atom 48278 need remove atom 48283 need remove atom 48290 need remove atom 48298 need remove atom 48299 need remove atom 48305 need remove atom 48314 need remove atom 48319 need remove atom 48326 need remove atom 48334 need remove atom 48335 need remove atom 48341 need remove atom 48350 need remove atom 48355 need remove atom 48362 need remove atom 48370 need remove atom 48371 need remove atom 48377 need remove atom 48386 need remove atom 48391 need remove atom 48398 need remove atom 48406 need remove atom 48407 need remove atom 48413 need remove atom 48422 need remove atom 48427 need remove atom 48434 need remove atom 48442 need remove atom 48443 need remove atom 48449 need remove atom 48458 need remove atom 48463 need remove atom 48470 need remove atom 48478 need remove atom 48479 need remove atom 48485 need remove atom 48494 need remove atom 48499 need remove atom 48506 need remove atom 48514 need remove atom 48515 need remove atom 48521 need remove atom 48530 need remove atom 48535 need remove atom 48542 need remove atom 48550 need remove atom 48551 need remove atom 48557 need remove atom 48566 need remove atom 48571 need remove atom 48578 need remove atom 48586 need remove atom 48587 need remove atom 48593 need remove atom 48602 need remove atom 48607 need remove atom 48614 need remove atom 48622 need remove atom 48623 need remove atom 48629 need remove atom 48638 need remove atom 48643 need remove atom 48650 need remove atom 48658 need remove atom 48659 need remove atom 48665 need remove atom 48674 need remove atom 48679 need remove atom 48686 need remove atom 48694 need remove atom 48695 need remove atom 48701 need remove atom 48710 need remove atom 48715 need remove atom 48722 need remove atom 48730 need remove atom 48731 need remove atom 48737 need remove atom 48746 need remove atom 48751 need remove atom 48758 need remove atom 48766 need remove atom 48767 need remove atom 48773 need remove atom 48782 need remove atom 48787 need remove atom 48794 need remove atom 48802 need remove atom 48803 need remove atom 48809 need remove atom 48818 need remove atom 48823 need remove atom 48830 need remove atom 48838 need remove atom 48839 need remove atom 48845 need remove atom 48854 need remove atom 48859 need remove atom 48866 need remove atom 48874 need remove atom 48875 need remove atom 48881 need remove atom 48890 need remove atom 48895 need remove atom 48902 need remove atom 48910 need remove atom 48911 need remove atom 48917 need remove atom 48926 need remove atom 48931 need remove atom 48938 need remove atom 48946 need remove atom 48947 need remove atom 48953 need remove atom 48962 need remove atom 48967 need remove atom 48974 need remove atom 48982 need remove atom 48983 need remove atom 48989 need remove atom 48998 need remove atom 49003 need remove atom 49010 need remove atom 49018 need remove atom 49019 need remove atom 49025 need remove atom 49034 need remove atom 49039 need remove atom 49046 need remove atom 49054 need remove atom 49055 need remove atom 49061 need remove atom 49070 need remove atom 49075 need remove atom 49082 need remove atom 49090 need remove atom 49091 need remove atom 49097 need remove atom 49106 need remove atom 49111 need remove atom 49118 need remove atom 49126 need remove atom 49127 need remove atom 49133 need remove atom 49142 need remove atom 49147 need remove atom 49154 need remove atom 49162 need remove atom 49163 need remove atom 49169 need remove atom 49178 need remove atom 49183 need remove atom 49190 need remove atom 49198 need remove atom 49199 need remove atom 49205 need remove atom 49214 need remove atom 49219 need remove atom 49226 need remove atom 49234 need remove atom 49235 need remove atom 49241 need remove atom 49250 need remove atom 49255 need remove atom 49262 need remove atom 49270 need remove atom 49271 need remove atom 49277 need remove atom 49286 need remove atom 49291 need remove atom 49298 need remove atom 49306 need remove atom 49307 need remove atom 49313 need remove atom 49322 need remove atom 49327 need remove atom 49334 need remove atom 49342 need remove atom 49343 need remove atom 49349 need remove atom 49358 need remove atom 49363 need remove atom 49370 need remove atom 49378 need remove atom 49379 need remove atom 49385 need remove atom 49394 need remove atom 49399 need remove atom 49406 need remove atom 49414 need remove atom 49415 need remove atom 49421 need remove atom 49430 need remove atom 49435 need remove atom 49442 need remove atom 49450 need remove atom 49451 need remove atom 49457 need remove atom 49466 need remove atom 49471 need remove atom 49478 need remove atom 49486 need remove atom 49487 need remove atom 49493 need remove atom 49502 need remove atom 49507 need remove atom 49514 need remove atom 49522 need remove atom 49523 need remove atom 49529 need remove atom 49538 need remove atom 49543 need remove atom 49550 need remove atom 49558 need remove atom 49559 need remove atom 49565 need remove atom 49574 need remove atom 49579 need remove atom 49586 need remove atom 49594 need remove atom 49595 need remove atom 49601 need remove atom 49610 need remove atom 49615 need remove atom 49622 need remove atom 49630 need remove atom 49631 need remove atom 49637 need remove atom 49646 need remove atom 49651 need remove atom 49658 need remove atom 49666 need remove atom 49667 need remove atom 49673 need remove atom 49682 need remove atom 49687 need remove atom 49694 need remove atom 49702 need remove atom 49703 need remove atom 49709 need remove atom 49718 need remove atom 49723 need remove atom 49730 need remove atom 49738 need remove atom 49739 need remove atom 49745 need remove atom 49754 need remove atom 49759 need remove atom 49766 need remove atom 49774 need remove atom 49775 need remove atom 49781 need remove atom 49790 need remove atom 49795 need remove atom 49802 need remove atom 49810 need remove atom 49811 need remove atom 49817 need remove atom 49826 need remove atom 49831 need remove atom 49838 need remove atom 49846 need remove atom 49847 need remove atom 49853 need remove atom 49862 need remove atom 49867 need remove atom 49874 need remove atom 49882 need remove atom 49883 need remove atom 49889 need remove atom 49898 need remove atom 49903 need remove atom 49910 need remove atom 49918 need remove atom 49919 need remove atom 49925 need remove atom 49934 need remove atom 49939 need remove atom 49946 need remove atom 49954 need remove atom 49955 need remove atom 49961 need remove atom 49970 need remove atom 49975 need remove atom 49982 need remove atom 49990 need remove atom 49991 need remove atom 49997 need remove atom 50006 need remove atom 50011 need remove atom 50018 need remove atom 50026 need remove atom 50027 need remove atom 50033 need remove atom 50042 need remove atom 50047 need remove atom 50054 need remove atom 50062 need remove atom 50063 need remove atom 50069 need remove atom 50078 need remove atom 50083 need remove atom 50090 need remove atom 50098 need remove atom 50099 need remove atom 50105 need remove atom 50114 need remove atom 50119 need remove atom 50126 need remove atom 50134 need remove atom 50135 need remove atom 50141 need remove atom 50150 need remove atom 50155 need remove atom 50162 need remove atom 50170 need remove atom 50171 need remove atom 50177 need remove atom 50186 need remove atom 50191 need remove atom 50198 need remove atom 50206 need remove atom 50207 need remove atom 50213 need remove atom 50222 need remove atom 50227 need remove atom 50234 need remove atom 50242 need remove atom 50243 need remove atom 50249 need remove atom 50258 need remove atom 50263 need remove atom 50270 need remove atom 50278 need remove atom 50279 need remove atom 50285 need remove atom 50294 need remove atom 50299 need remove atom 50306 need remove atom 50314 need remove atom 50315 need remove atom 50321 need remove atom 50330 need remove atom 50335 need remove atom 50342 need remove atom 50350 need remove atom 50351 need remove atom 50357 need remove atom 50366 need remove atom 50371 need remove atom 50378 need remove atom 50386 need remove atom 50387 need remove atom 50393 need remove atom 50402 need remove atom 50407 need remove atom 50414 need remove atom 50422 need remove atom 50423 need remove atom 50429 need remove atom 50438 need remove atom 50443 need remove atom 50450 need remove atom 50458 need remove atom 50459 need remove atom 50465 need remove atom 50474 need remove atom 50479 need remove atom 50486 need remove atom 50494 need remove atom 50495 need remove atom 50501 need remove atom 50510 need remove atom 50515 need remove atom 50522 need remove atom 50530 need remove atom 50531 need remove atom 50537 need remove atom 50546 need remove atom 50551 need remove atom 50558 need remove atom 50566 need remove atom 50567 need remove atom 50573 need remove atom 50582 need remove atom 50587 need remove atom 50594 need remove atom 50602 need remove atom 50603 need remove atom 50609 need remove atom 50618 need remove atom 50623 need remove atom 50630 need remove atom 50638 need remove atom 50639 need remove atom 50645 need remove atom 50654 need remove atom 50659 need remove atom 50666 need remove atom 50674 need remove atom 50675 need remove atom 50681 need remove atom 50690 need remove atom 50695 need remove atom 50702 need remove atom 50710 need remove atom 50711 need remove atom 50717 need remove atom 50726 need remove atom 50731 need remove atom 50738 need remove atom 50746 need remove atom 50747 need remove atom 50753 [I] need removenum=735 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5157610610e-01 1.4298574912e-01 2.4411348915e-01 dub= -4.7349239374e-01 1.4298870097e-01 -2.4841277873e-01 duc= 4.5157740833e-01 -1.4477561765e-01 2.4411427454e-01 [I] overall tilt ux= -9.2506849984e-01 2.9518423653e-06 -4.9252626788e-01 uy= 1.3022290445e-06 -2.8776136678e-01 7.8539201342e-07 [I] storedr[0]= -1.0957492703e-02 -8.9345834252e-04 -2.1492520941e-03 [I] originally 97020 atoms [I] insert 0 atoms [I] now 97020 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 97020 atoms [I] remove 735 atoms [I] now 96285 atoms [I] NP=96285 n=96285 [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 Aug 23 20:24:04 2023 CPU time spent: 8.156013 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 Aug 23 20:25:26 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 12 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 54 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 5 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=116640 [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) = 0.033333333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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 3.3333333333e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=1.608809e+02 pxpb=0.000000e+00 pypb=2.413213e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 51130 need remove atom 51139 need remove atom 51147 need remove atom 51152 need remove atom 51153 need remove atom 51155 need remove atom 51166 need remove atom 51175 need remove atom 51183 need remove atom 51188 need remove atom 51189 need remove atom 51191 need remove atom 51202 need remove atom 51211 need remove atom 51219 need remove atom 51224 need remove atom 51225 need remove atom 51227 need remove atom 51238 need remove atom 51247 need remove atom 51255 need remove atom 51260 need remove atom 51261 need remove atom 51263 need remove atom 51274 need remove atom 51283 need remove atom 51291 need remove atom 51296 need remove atom 51297 need remove atom 51299 need remove atom 51310 need remove atom 51319 need remove atom 51327 need remove atom 51332 need remove atom 51333 need remove atom 51335 need remove atom 51346 need remove atom 51355 need remove atom 51363 need remove atom 51368 need remove atom 51369 need remove atom 51371 need remove atom 51382 need remove atom 51391 need remove atom 51399 need remove atom 51404 need remove atom 51405 need remove atom 51407 need remove atom 51418 need remove atom 51427 need remove atom 51435 need remove atom 51440 need remove atom 51441 need remove atom 51443 need remove atom 51454 need remove atom 51463 need remove atom 51471 need remove atom 51476 need remove atom 51477 need remove atom 51479 need remove atom 51490 need remove atom 51499 need remove atom 51507 need remove atom 51512 need remove atom 51513 need remove atom 51515 need remove atom 51526 need remove atom 51535 need remove atom 51543 need remove atom 51548 need remove atom 51549 need remove atom 51551 need remove atom 51562 need remove atom 51571 need remove atom 51579 need remove atom 51584 need remove atom 51585 need remove atom 51587 need remove atom 51598 need remove atom 51607 need remove atom 51615 need remove atom 51620 need remove atom 51621 need remove atom 51623 need remove atom 51634 need remove atom 51643 need remove atom 51651 need remove atom 51656 need remove atom 51657 need remove atom 51659 need remove atom 51670 need remove atom 51679 need remove atom 51687 need remove atom 51692 need remove atom 51693 need remove atom 51695 need remove atom 51706 need remove atom 51715 need remove atom 51723 need remove atom 51728 need remove atom 51729 need remove atom 51731 need remove atom 51742 need remove atom 51751 need remove atom 51759 need remove atom 51764 need remove atom 51765 need remove atom 51767 need remove atom 51778 need remove atom 51787 need remove atom 51795 need remove atom 51800 need remove atom 51801 need remove atom 51803 need remove atom 51814 need remove atom 51823 need remove atom 51831 need remove atom 51836 need remove atom 51837 need remove atom 51839 need remove atom 51850 need remove atom 51859 need remove atom 51867 need remove atom 51872 need remove atom 51873 need remove atom 51875 need remove atom 51886 need remove atom 51895 need remove atom 51903 need remove atom 51908 need remove atom 51909 need remove atom 51911 need remove atom 51922 need remove atom 51931 need remove atom 51939 need remove atom 51944 need remove atom 51945 need remove atom 51947 need remove atom 51958 need remove atom 51967 need remove atom 51975 need remove atom 51980 need remove atom 51981 need remove atom 51983 need remove atom 51994 need remove atom 52003 need remove atom 52011 need remove atom 52016 need remove atom 52017 need remove atom 52019 need remove atom 52030 need remove atom 52039 need remove atom 52047 need remove atom 52052 need remove atom 52053 need remove atom 52055 need remove atom 52066 need remove atom 52075 need remove atom 52083 need remove atom 52088 need remove atom 52089 need remove atom 52091 need remove atom 52102 need remove atom 52111 need remove atom 52119 need remove atom 52124 need remove atom 52125 need remove atom 52127 need remove atom 52138 need remove atom 52147 need remove atom 52155 need remove atom 52160 need remove atom 52161 need remove atom 52163 need remove atom 52174 need remove atom 52183 need remove atom 52191 need remove atom 52196 need remove atom 52197 need remove atom 52199 need remove atom 52210 need remove atom 52219 need remove atom 52227 need remove atom 52232 need remove atom 52233 need remove atom 52235 need remove atom 52246 need remove atom 52255 need remove atom 52263 need remove atom 52268 need remove atom 52269 need remove atom 52271 need remove atom 52282 need remove atom 52291 need remove atom 52299 need remove atom 52304 need remove atom 52305 need remove atom 52307 need remove atom 52318 need remove atom 52327 need remove atom 52335 need remove atom 52340 need remove atom 52341 need remove atom 52343 need remove atom 52354 need remove atom 52363 need remove atom 52371 need remove atom 52376 need remove atom 52377 need remove atom 52379 need remove atom 52390 need remove atom 52399 need remove atom 52407 need remove atom 52412 need remove atom 52413 need remove atom 52415 need remove atom 52426 need remove atom 52435 need remove atom 52443 need remove atom 52448 need remove atom 52449 need remove atom 52451 need remove atom 52462 need remove atom 52471 need remove atom 52479 need remove atom 52484 need remove atom 52485 need remove atom 52487 need remove atom 52498 need remove atom 52507 need remove atom 52515 need remove atom 52520 need remove atom 52521 need remove atom 52523 need remove atom 52534 need remove atom 52543 need remove atom 52551 need remove atom 52556 need remove atom 52557 need remove atom 52559 need remove atom 52570 need remove atom 52579 need remove atom 52587 need remove atom 52592 need remove atom 52593 need remove atom 52595 need remove atom 52606 need remove atom 52615 need remove atom 52623 need remove atom 52628 need remove atom 52629 need remove atom 52631 need remove atom 52642 need remove atom 52651 need remove atom 52659 need remove atom 52664 need remove atom 52665 need remove atom 52667 need remove atom 52678 need remove atom 52687 need remove atom 52695 need remove atom 52700 need remove atom 52701 need remove atom 52703 need remove atom 52714 need remove atom 52723 need remove atom 52731 need remove atom 52736 need remove atom 52737 need remove atom 52739 need remove atom 52750 need remove atom 52759 need remove atom 52767 need remove atom 52772 need remove atom 52773 need remove atom 52775 need remove atom 52786 need remove atom 52795 need remove atom 52803 need remove atom 52808 need remove atom 52809 need remove atom 52811 need remove atom 52822 need remove atom 52831 need remove atom 52839 need remove atom 52844 need remove atom 52845 need remove atom 52847 need remove atom 52858 need remove atom 52867 need remove atom 52875 need remove atom 52880 need remove atom 52881 need remove atom 52883 need remove atom 52894 need remove atom 52903 need remove atom 52911 need remove atom 52916 need remove atom 52917 need remove atom 52919 need remove atom 52930 need remove atom 52939 need remove atom 52947 need remove atom 52952 need remove atom 52953 need remove atom 52955 need remove atom 52966 need remove atom 52975 need remove atom 52983 need remove atom 52988 need remove atom 52989 need remove atom 52991 need remove atom 53002 need remove atom 53011 need remove atom 53019 need remove atom 53024 need remove atom 53025 need remove atom 53027 need remove atom 53038 need remove atom 53047 need remove atom 53055 need remove atom 53060 need remove atom 53061 need remove atom 53063 need remove atom 53074 need remove atom 53083 need remove atom 53091 need remove atom 53096 need remove atom 53097 need remove atom 53099 need remove atom 53110 need remove atom 53119 need remove atom 53127 need remove atom 53132 need remove atom 53133 need remove atom 53135 need remove atom 53146 need remove atom 53155 need remove atom 53163 need remove atom 53168 need remove atom 53169 need remove atom 53171 need remove atom 53182 need remove atom 53191 need remove atom 53199 need remove atom 53204 need remove atom 53205 need remove atom 53207 need remove atom 53218 need remove atom 53227 need remove atom 53235 need remove atom 53240 need remove atom 53241 need remove atom 53243 need remove atom 53254 need remove atom 53263 need remove atom 53271 need remove atom 53276 need remove atom 53277 need remove atom 53279 need remove atom 53290 need remove atom 53299 need remove atom 53307 need remove atom 53312 need remove atom 53313 need remove atom 53315 need remove atom 53326 need remove atom 53335 need remove atom 53343 need remove atom 53348 need remove atom 53349 need remove atom 53351 need remove atom 53362 need remove atom 53371 need remove atom 53379 need remove atom 53384 need remove atom 53385 need remove atom 53387 need remove atom 53398 need remove atom 53407 need remove atom 53415 need remove atom 53420 need remove atom 53421 need remove atom 53423 need remove atom 53434 need remove atom 53443 need remove atom 53451 need remove atom 53456 need remove atom 53457 need remove atom 53459 need remove atom 53470 need remove atom 53479 need remove atom 53487 need remove atom 53492 need remove atom 53493 need remove atom 53495 need remove atom 53506 need remove atom 53515 need remove atom 53523 need remove atom 53528 need remove atom 53529 need remove atom 53531 need remove atom 53542 need remove atom 53551 need remove atom 53559 need remove atom 53564 need remove atom 53565 need remove atom 53567 need remove atom 53578 need remove atom 53587 need remove atom 53595 need remove atom 53600 need remove atom 53601 need remove atom 53603 need remove atom 53614 need remove atom 53623 need remove atom 53631 need remove atom 53636 need remove atom 53637 need remove atom 53639 need remove atom 53650 need remove atom 53659 need remove atom 53667 need remove atom 53672 need remove atom 53673 need remove atom 53675 need remove atom 53686 need remove atom 53695 need remove atom 53703 need remove atom 53708 need remove atom 53709 need remove atom 53711 need remove atom 53722 need remove atom 53731 need remove atom 53739 need remove atom 53744 need remove atom 53745 need remove atom 53747 need remove atom 53758 need remove atom 53767 need remove atom 53775 need remove atom 53780 need remove atom 53781 need remove atom 53783 need remove atom 53794 need remove atom 53803 need remove atom 53811 need remove atom 53816 need remove atom 53817 need remove atom 53819 need remove atom 53830 need remove atom 53839 need remove atom 53847 need remove atom 53852 need remove atom 53853 need remove atom 53855 need remove atom 53866 need remove atom 53875 need remove atom 53883 need remove atom 53888 need remove atom 53889 need remove atom 53891 need remove atom 53902 need remove atom 53911 need remove atom 53919 need remove atom 53924 need remove atom 53925 need remove atom 53927 need remove atom 53938 need remove atom 53947 need remove atom 53955 need remove atom 53960 need remove atom 53961 need remove atom 53963 need remove atom 53974 need remove atom 53983 need remove atom 53991 need remove atom 53996 need remove atom 53997 need remove atom 53999 need remove atom 54010 need remove atom 54019 need remove atom 54027 need remove atom 54032 need remove atom 54033 need remove atom 54035 need remove atom 54046 need remove atom 54055 need remove atom 54063 need remove atom 54068 need remove atom 54069 need remove atom 54071 need remove atom 54082 need remove atom 54091 need remove atom 54099 need remove atom 54104 need remove atom 54105 need remove atom 54107 need remove atom 54118 need remove atom 54127 need remove atom 54135 need remove atom 54140 need remove atom 54141 need remove atom 54143 need remove atom 54154 need remove atom 54163 need remove atom 54171 need remove atom 54176 need remove atom 54177 need remove atom 54179 need remove atom 54190 need remove atom 54199 need remove atom 54207 need remove atom 54212 need remove atom 54213 need remove atom 54215 need remove atom 54226 need remove atom 54235 need remove atom 54243 need remove atom 54248 need remove atom 54249 need remove atom 54251 need remove atom 54262 need remove atom 54271 need remove atom 54279 need remove atom 54284 need remove atom 54285 need remove atom 54287 need remove atom 54298 need remove atom 54307 need remove atom 54315 need remove atom 54320 need remove atom 54321 need remove atom 54323 need remove atom 54334 need remove atom 54343 need remove atom 54351 need remove atom 54356 need remove atom 54357 need remove atom 54359 need remove atom 54370 need remove atom 54379 need remove atom 54387 need remove atom 54392 need remove atom 54393 need remove atom 54395 need remove atom 54406 need remove atom 54415 need remove atom 54423 need remove atom 54428 need remove atom 54429 need remove atom 54431 need remove atom 54442 need remove atom 54451 need remove atom 54459 need remove atom 54464 need remove atom 54465 need remove atom 54467 need remove atom 54478 need remove atom 54487 need remove atom 54495 need remove atom 54500 need remove atom 54501 need remove atom 54503 need remove atom 54514 need remove atom 54523 need remove atom 54531 need remove atom 54536 need remove atom 54537 need remove atom 54539 need remove atom 54550 need remove atom 54559 need remove atom 54567 need remove atom 54572 need remove atom 54573 need remove atom 54575 need remove atom 54586 need remove atom 54595 need remove atom 54603 need remove atom 54608 need remove atom 54609 need remove atom 54611 need remove atom 54622 need remove atom 54631 need remove atom 54639 need remove atom 54644 need remove atom 54645 need remove atom 54647 need remove atom 54658 need remove atom 54667 need remove atom 54675 need remove atom 54680 need remove atom 54681 need remove atom 54683 need remove atom 54694 need remove atom 54703 need remove atom 54711 need remove atom 54716 need remove atom 54717 need remove atom 54719 need remove atom 54730 need remove atom 54739 need remove atom 54747 need remove atom 54752 need remove atom 54753 need remove atom 54755 need remove atom 54766 need remove atom 54775 need remove atom 54783 need remove atom 54788 need remove atom 54789 need remove atom 54791 need remove atom 54802 need remove atom 54811 need remove atom 54819 need remove atom 54824 need remove atom 54825 need remove atom 54827 need remove atom 54838 need remove atom 54847 need remove atom 54855 need remove atom 54860 need remove atom 54861 need remove atom 54863 need remove atom 54874 need remove atom 54883 need remove atom 54891 need remove atom 54896 need remove atom 54897 need remove atom 54899 need remove atom 54910 need remove atom 54919 need remove atom 54927 need remove atom 54932 need remove atom 54933 need remove atom 54935 need remove atom 54946 need remove atom 54955 need remove atom 54963 need remove atom 54968 need remove atom 54969 need remove atom 54971 need remove atom 54982 need remove atom 54991 need remove atom 54999 need remove atom 55004 need remove atom 55005 need remove atom 55007 need remove atom 55018 need remove atom 55027 need remove atom 55035 need remove atom 55040 need remove atom 55041 need remove atom 55043 need remove atom 55054 need remove atom 55063 need remove atom 55071 need remove atom 55076 need remove atom 55077 need remove atom 55079 need remove atom 55090 need remove atom 55099 need remove atom 55107 need remove atom 55112 need remove atom 55113 need remove atom 55115 need remove atom 55126 need remove atom 55135 need remove atom 55143 need remove atom 55148 need remove atom 55149 need remove atom 55151 need remove atom 55162 need remove atom 55171 need remove atom 55179 need remove atom 55184 need remove atom 55185 need remove atom 55187 need remove atom 55198 need remove atom 55207 need remove atom 55215 need remove atom 55220 need remove atom 55221 need remove atom 55223 need remove atom 55234 need remove atom 55243 need remove atom 55251 need remove atom 55256 need remove atom 55257 need remove atom 55259 need remove atom 55270 need remove atom 55279 need remove atom 55287 need remove atom 55292 need remove atom 55293 need remove atom 55295 need remove atom 55306 need remove atom 55315 need remove atom 55323 need remove atom 55328 need remove atom 55329 need remove atom 55331 need remove atom 55342 need remove atom 55351 need remove atom 55359 need remove atom 55364 need remove atom 55365 need remove atom 55367 need remove atom 55378 need remove atom 55387 need remove atom 55395 need remove atom 55400 need remove atom 55401 need remove atom 55403 need remove atom 55414 need remove atom 55423 need remove atom 55431 need remove atom 55436 need remove atom 55437 need remove atom 55439 need remove atom 55450 need remove atom 55459 need remove atom 55467 need remove atom 55472 need remove atom 55473 need remove atom 55475 need remove atom 55486 need remove atom 55495 need remove atom 55503 need remove atom 55508 need remove atom 55509 need remove atom 55511 need remove atom 55522 need remove atom 55531 need remove atom 55539 need remove atom 55544 need remove atom 55545 need remove atom 55547 need remove atom 55558 need remove atom 55567 need remove atom 55575 need remove atom 55580 need remove atom 55581 need remove atom 55583 need remove atom 55594 need remove atom 55603 need remove atom 55611 need remove atom 55616 need remove atom 55617 need remove atom 55619 need remove atom 55630 need remove atom 55639 need remove atom 55647 need remove atom 55652 need remove atom 55653 need remove atom 55655 need remove atom 55666 need remove atom 55675 need remove atom 55683 need remove atom 55688 need remove atom 55689 need remove atom 55691 need remove atom 55702 need remove atom 55711 need remove atom 55719 need remove atom 55724 need remove atom 55725 need remove atom 55727 need remove atom 55738 need remove atom 55747 need remove atom 55755 need remove atom 55760 need remove atom 55761 need remove atom 55763 need remove atom 55774 need remove atom 55783 need remove atom 55791 need remove atom 55796 need remove atom 55797 need remove atom 55799 need remove atom 55810 need remove atom 55819 need remove atom 55827 need remove atom 55832 need remove atom 55833 need remove atom 55835 need remove atom 55846 need remove atom 55855 need remove atom 55863 need remove atom 55868 need remove atom 55869 need remove atom 55871 need remove atom 55882 need remove atom 55891 need remove atom 55899 need remove atom 55904 need remove atom 55905 need remove atom 55907 need remove atom 55918 need remove atom 55927 need remove atom 55935 need remove atom 55940 need remove atom 55941 need remove atom 55943 need remove atom 55954 need remove atom 55963 need remove atom 55971 need remove atom 55976 need remove atom 55977 need remove atom 55979 [I] need removenum=810 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5274647088e-01 1.4259188957e-01 2.4521403656e-01 dub= -4.7478992984e-01 1.4259498452e-01 -2.4967696830e-01 duc= 4.5274776289e-01 -1.4441049661e-01 2.4521482387e-01 [I] overall tilt ux= -9.2753640072e-01 3.0949482551e-06 -4.9489100486e-01 uy= 1.2920196920e-06 -2.8700238618e-01 7.8731054820e-07 [I] storedr[0]= -1.1021083475e-02 -9.0775604343e-04 -2.2310722113e-03 [I] originally 116640 atoms [I] insert 0 atoms [I] now 116640 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 116640 atoms [I] remove 810 atoms [I] now 115830 atoms [I] NP=115830 n=115830 [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 Aug 23 20:25:36 2023 CPU time spent: 9.795972 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 Aug 23 20:26:35 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 13 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 58 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=162864 [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) = 0.012820512820513 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.027777777777778 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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= 1.2820512821e-02 0.0000000000e+00 2.7777777778e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=1.742876e+02 pxpb=0.000000e+00 pypb=2.591970e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 78410 need remove atom 78415 need remove atom 78422 need remove atom 78430 need remove atom 78431 need remove atom 78437 need remove atom 78446 need remove atom 78451 need remove atom 78458 need remove atom 78466 need remove atom 78467 need remove atom 78473 need remove atom 78482 need remove atom 78487 need remove atom 78494 need remove atom 78502 need remove atom 78503 need remove atom 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remove atom 84515 need remove atom 84521 need remove atom 84530 need remove atom 84535 need remove atom 84542 need remove atom 84550 need remove atom 84551 need remove atom 84557 need remove atom 84566 need remove atom 84571 need remove atom 84578 need remove atom 84586 need remove atom 84587 need remove atom 84593 need remove atom 84602 need remove atom 84607 need remove atom 84614 need remove atom 84622 need remove atom 84623 need remove atom 84629 need remove atom 84638 need remove atom 84643 need remove atom 84650 need remove atom 84658 need remove atom 84659 need remove atom 84665 [I] need removenum=1044 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5175773118e-01 1.4292492490e-01 2.4428379400e-01 dub= -4.7369401248e-01 1.4292789912e-01 -2.4860843800e-01 duc= 4.5175903184e-01 -1.4471923600e-01 2.4428457970e-01 [I] overall tilt ux= -9.2545174366e-01 2.9742277062e-06 -4.9289223200e-01 uy= 1.3006636475e-06 -2.8764416090e-01 7.8569719419e-07 [I] storedr[0]= -1.0967490321e-02 -8.9566843816e-04 -2.1619291472e-03 [I] originally 162864 atoms [I] insert 0 atoms [I] now 162864 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 162864 atoms [I] remove 1044 atoms [I] now 161820 atoms [I] NP=161820 n=161820 [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 Aug 23 20:26:49 2023 CPU time spent: 13.715863 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 Aug 23 20:28:27 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 15 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 67 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 6 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=217080 [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) = 0.027777777777778 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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 2.7777777778e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=2.011011e+02 pxpb=0.000000e+00 pypb=2.994172e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 104978 need remove atom 104982 need remove atom 104989 need remove atom 104990 need remove atom 104998 need remove atom 104999 need remove atom 105014 need remove atom 105018 need remove atom 105025 need remove atom 105026 need remove atom 105034 need remove atom 105035 need remove atom 105050 need remove atom 105054 need remove atom 105061 need remove atom 105062 need remove atom 105070 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remove atom 111047 need remove atom 111062 need remove atom 111066 need remove atom 111073 need remove atom 111074 need remove atom 111082 need remove atom 111083 need remove atom 111098 need remove atom 111102 need remove atom 111109 need remove atom 111110 need remove atom 111118 need remove atom 111119 need remove atom 111134 need remove atom 111138 need remove atom 111145 need remove atom 111146 need remove atom 111154 need remove atom 111155 need remove atom 111170 need remove atom 111174 need remove atom 111181 need remove atom 111182 need remove atom 111190 need remove atom 111191 need remove atom 111206 need remove atom 111210 need remove atom 111217 need remove atom 111218 need remove atom 111226 need remove atom 111227 need remove atom 111242 need remove atom 111246 need remove atom 111253 need remove atom 111254 need remove atom 111262 need remove atom 111263 need remove atom 111278 need remove atom 111282 need remove atom 111289 need remove atom 111290 need remove atom 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remove atom 111550 need remove atom 111551 need remove atom 111566 need remove atom 111570 need remove atom 111577 need remove atom 111578 need remove atom 111586 need remove atom 111587 need remove atom 111602 need remove atom 111606 need remove atom 111613 need remove atom 111614 need remove atom 111622 need remove atom 111623 need remove atom 111638 need remove atom 111642 need remove atom 111649 need remove atom 111650 need remove atom 111658 need remove atom 111659 need remove atom 111674 need remove atom 111678 need remove atom 111685 need remove atom 111686 need remove atom 111694 need remove atom 111695 need remove atom 111710 need remove atom 111714 need remove atom 111721 need remove atom 111722 need remove atom 111730 need remove atom 111731 need remove atom 111746 need remove atom 111750 need remove atom 111757 need remove atom 111758 need remove atom 111766 need remove atom 111767 need remove atom 111782 need remove atom 111786 need remove atom 111793 need remove atom 111794 need remove atom 111802 need remove atom 111803 need remove atom 111818 need remove atom 111822 need remove atom 111829 need remove atom 111830 need remove atom 111838 need remove atom 111839 need remove atom 111854 need remove atom 111858 need remove atom 111865 need remove atom 111866 need remove atom 111874 need remove atom 111875 need remove atom 111890 need remove atom 111894 need remove atom 111901 need remove atom 111902 need remove atom 111910 need remove atom 111911 need remove atom 111926 need remove atom 111930 need remove atom 111937 need remove atom 111938 need remove atom 111946 need remove atom 111947 need remove atom 111962 need remove atom 111966 need remove atom 111973 need remove atom 111974 need remove atom 111982 need remove atom 111983 need remove atom 111998 need remove atom 112002 need remove atom 112009 need remove atom 112010 need remove atom 112018 need remove atom 112019 need remove atom 112034 need remove atom 112038 need remove atom 112045 need remove atom 112046 need remove atom 112054 need remove atom 112055 need remove atom 112070 need remove atom 112074 need remove atom 112081 need remove atom 112082 need remove atom 112090 need remove atom 112091 need remove atom 112106 need remove atom 112117 need remove atom 112118 need remove atom 112142 need remove atom 112153 need remove atom 112154 need remove atom 112178 need remove atom 112189 need remove atom 112190 need remove atom 112214 need remove atom 112225 need remove atom 112226 need remove atom 112250 need remove atom 112261 need remove atom 112262 need remove atom 112286 need remove atom 112297 need remove atom 112298 [I] need removenum=1206 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5189055787e-01 1.4288037337e-01 2.4440845442e-01 dub= -4.7384140127e-01 1.4288336393e-01 -2.4875165025e-01 duc= 4.5189185738e-01 -1.4467793745e-01 2.4440924034e-01 [I] overall tilt ux= -9.2573195914e-01 2.9905578777e-06 -4.9316010467e-01 uy= 1.2995144256e-06 -2.8755831082e-01 7.8591866151e-07 [I] storedr[0]= -1.0974771941e-02 -8.9728675677e-04 -2.1712049539e-03 [I] originally 217080 atoms [I] insert 0 atoms [I] now 217080 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 217080 atoms [I] remove 1206 atoms [I] now 215874 atoms [I] NP=215874 n=215874 [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 Aug 23 20:28:46 2023 CPU time spent: 18.199952 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 Aug 23 20:30:45 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 16 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 72 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=290304 [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) = 0.010416666666667 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.023809523809524 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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= 1.0416666667e-02 0.0000000000e+00 2.3809523810e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=2.145078e+02 pxpb=0.000000e+00 pypb=3.217618e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 131554 need remove atom 131570 need remove atom 131571 need remove atom 131590 need remove atom 131606 need remove atom 131607 need remove atom 131626 need remove atom 131642 need remove atom 131643 need remove atom 131662 need remove atom 131678 need remove atom 131679 need remove atom 131698 need remove atom 131714 need remove atom 131715 need remove atom 131734 need remove atom 131750 need remove atom 131751 need remove atom 131770 need remove atom 131786 need remove atom 131787 need remove atom 131806 need remove atom 131814 need remove atom 131822 need remove atom 131823 need remove atom 131828 need remove atom 131829 need remove atom 131842 need remove atom 131850 need remove atom 131858 need remove atom 131859 need remove atom 131864 need remove atom 131865 need remove atom 131878 need remove atom 131886 need remove atom 131894 need remove atom 131895 need remove atom 131900 need remove atom 131901 need remove atom 131914 need remove atom 131922 need remove atom 131930 need remove atom 131931 need remove atom 131936 need remove atom 131937 need remove atom 131950 need remove atom 131958 need remove atom 131966 need remove atom 131967 need remove atom 131972 need remove atom 131973 need remove atom 131986 need remove atom 131994 need remove atom 132002 need remove atom 132003 need remove atom 132008 need remove atom 132009 need remove atom 132022 need remove atom 132030 need remove atom 132038 need remove atom 132039 need remove atom 132044 need remove atom 132045 need remove atom 132058 need remove atom 132066 need remove atom 132074 need remove atom 132075 need remove atom 132080 need remove atom 132081 need remove atom 132094 need remove atom 132102 need remove atom 132110 need remove atom 132111 need remove atom 132116 need remove atom 132117 need remove atom 132130 need remove atom 132138 need remove atom 132146 need remove atom 132147 need remove atom 132152 need remove atom 132153 need remove atom 132166 need remove atom 132174 need remove atom 132182 need remove atom 132183 need remove atom 132188 need remove atom 132189 need remove atom 132202 need remove atom 132210 need remove atom 132218 need remove atom 132219 need remove atom 132224 need remove atom 132225 need remove atom 132238 need remove atom 132246 need remove atom 132254 need remove atom 132255 need remove atom 132260 need remove atom 132261 need remove atom 132274 need remove atom 132282 need remove atom 132290 need remove atom 132291 need remove atom 132296 need remove atom 132297 need remove atom 132310 need remove atom 132318 need remove atom 132326 need remove atom 132327 need remove atom 132332 need remove atom 132333 need remove atom 132346 need remove atom 132354 need remove atom 132362 need remove atom 132363 need remove atom 132368 need remove atom 132369 need remove atom 132382 need remove atom 132390 need remove atom 132398 need remove atom 132399 need remove atom 132404 need remove atom 132405 need remove atom 132418 need remove atom 132426 need remove atom 132434 need remove atom 132435 need remove atom 132440 need remove atom 132441 need remove atom 132454 need remove atom 132462 need remove atom 132470 need remove atom 132471 need remove atom 132476 need remove atom 132477 need remove atom 132490 need remove atom 132498 need remove atom 132506 need remove atom 132507 need remove atom 132512 need remove atom 132513 need remove atom 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remove atom 132778 need remove atom 132786 need remove atom 132794 need remove atom 132795 need remove atom 132800 need remove atom 132801 need remove atom 132814 need remove atom 132822 need remove atom 132830 need remove atom 132831 need remove atom 132836 need remove atom 132837 need remove atom 132850 need remove atom 132858 need remove atom 132866 need remove atom 132867 need remove atom 132872 need remove atom 132873 need remove atom 132886 need remove atom 132894 need remove atom 132902 need remove atom 132903 need remove atom 132908 need remove atom 132909 need remove atom 132922 need remove atom 132930 need remove atom 132938 need remove atom 132939 need remove atom 132944 need remove atom 132945 need remove atom 132958 need remove atom 132966 need remove atom 132974 need remove atom 132975 need remove atom 132980 need remove atom 132981 need remove atom 132994 need remove atom 133002 need remove atom 133010 need remove atom 133011 need remove atom 133016 need remove atom 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remove atom 133269 need remove atom 133282 need remove atom 133290 need remove atom 133298 need remove atom 133299 need remove atom 133304 need remove atom 133305 need remove atom 133318 need remove atom 133326 need remove atom 133334 need remove atom 133335 need remove atom 133340 need remove atom 133341 need remove atom 133354 need remove atom 133362 need remove atom 133370 need remove atom 133371 need remove atom 133376 need remove atom 133377 need remove atom 133390 need remove atom 133398 need remove atom 133406 need remove atom 133407 need remove atom 133412 need remove atom 133413 need remove atom 133426 need remove atom 133434 need remove atom 133442 need remove atom 133443 need remove atom 133448 need remove atom 133449 need remove atom 133462 need remove atom 133470 need remove atom 133478 need remove atom 133479 need remove atom 133484 need remove atom 133485 need remove atom 133498 need remove atom 133506 need remove atom 133514 need remove atom 133515 need remove atom 133520 need remove atom 133521 need remove atom 133534 need remove atom 133542 need remove atom 133550 need remove atom 133551 need remove atom 133556 need remove atom 133557 need remove atom 133570 need remove atom 133578 need remove atom 133586 need remove atom 133587 need remove atom 133592 need remove atom 133593 need remove atom 133606 need remove atom 133614 need remove atom 133622 need remove atom 133623 need remove atom 133628 need remove atom 133629 need remove atom 133642 need remove atom 133650 need remove atom 133658 need remove atom 133659 need remove atom 133664 need remove atom 133665 need remove atom 133678 need remove atom 133686 need remove atom 133694 need remove atom 133695 need remove atom 133700 need remove atom 133701 need remove atom 133714 need remove atom 133722 need remove atom 133730 need remove atom 133731 need remove atom 133736 need remove atom 133737 need remove atom 133750 need remove atom 133758 need remove atom 133766 need remove atom 133767 need remove atom 133772 need remove atom 133773 need remove atom 133786 need remove atom 133794 need remove atom 133802 need remove atom 133803 need remove atom 133808 need remove atom 133809 need remove atom 133822 need remove atom 133830 need remove atom 133838 need remove atom 133839 need remove atom 133844 need remove atom 133845 need remove atom 133858 need remove atom 133866 need remove atom 133874 need remove atom 133875 need remove atom 133880 need remove atom 133881 need remove atom 133894 need remove atom 133902 need remove atom 133910 need remove atom 133911 need remove atom 133916 need remove atom 133917 need remove atom 133930 need remove atom 133938 need remove atom 133946 need remove atom 133947 need remove atom 133952 need remove atom 133953 need remove atom 133966 need remove atom 133974 need remove atom 133982 need remove atom 133983 need remove atom 133988 need remove atom 133989 need remove atom 134002 need remove atom 134010 need remove atom 134018 need remove atom 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remove atom 134271 need remove atom 134276 need remove atom 134277 need remove atom 134290 need remove atom 134298 need remove atom 134306 need remove atom 134307 need remove atom 134312 need remove atom 134313 need remove atom 134326 need remove atom 134334 need remove atom 134342 need remove atom 134343 need remove atom 134348 need remove atom 134349 need remove atom 134362 need remove atom 134370 need remove atom 134378 need remove atom 134379 need remove atom 134384 need remove atom 134385 need remove atom 134398 need remove atom 134406 need remove atom 134414 need remove atom 134415 need remove atom 134420 need remove atom 134421 need remove atom 134434 need remove atom 134442 need remove atom 134450 need remove atom 134451 need remove atom 134456 need remove atom 134457 need remove atom 134470 need remove atom 134478 need remove atom 134486 need remove atom 134487 need remove atom 134492 need remove atom 134493 need remove atom 134506 need remove atom 134514 need remove atom 134522 need remove atom 134523 need remove atom 134528 need remove atom 134529 need remove atom 134542 need remove atom 134550 need remove atom 134558 need remove atom 134559 need remove atom 134564 need remove atom 134565 need remove atom 134578 need remove atom 134586 need remove atom 134594 need remove atom 134595 need remove atom 134600 need remove atom 134601 need remove atom 134614 need remove atom 134622 need remove atom 134630 need remove atom 134631 need remove atom 134636 need remove atom 134637 need remove atom 134650 need remove atom 134658 need remove atom 134666 need remove atom 134667 need remove atom 134672 need remove atom 134673 need remove atom 134686 need remove atom 134694 need remove atom 134702 need remove atom 134703 need remove atom 134708 need remove atom 134709 need remove atom 134722 need remove atom 134730 need remove atom 134738 need remove atom 134739 need remove atom 134744 need remove atom 134745 need remove atom 134758 need remove atom 134766 need remove atom 134774 need remove atom 134775 need remove atom 134780 need remove atom 134781 need remove atom 134794 need remove atom 134802 need remove atom 134810 need remove atom 134811 need remove atom 134816 need remove atom 134817 need remove atom 134830 need remove atom 134838 need remove atom 134846 need remove atom 134847 need remove atom 134852 need remove atom 134853 need remove atom 134866 need remove atom 134874 need remove atom 134882 need remove atom 134883 need remove atom 134888 need remove atom 134889 need remove atom 134902 need remove atom 134910 need remove atom 134918 need remove atom 134919 need remove atom 134924 need remove atom 134925 need remove atom 134938 need remove atom 134946 need remove atom 134954 need remove atom 134955 need remove atom 134960 need remove atom 134961 need remove atom 134974 need remove atom 134982 need remove atom 134990 need remove atom 134991 need remove atom 134996 need remove atom 134997 need remove atom 135010 need remove atom 135018 need remove atom 135026 need remove atom 135027 need remove atom 135032 need remove atom 135033 need remove atom 135046 need remove atom 135054 need remove atom 135062 need remove atom 135063 need remove atom 135068 need remove atom 135069 need remove atom 135082 need remove atom 135090 need remove atom 135098 need remove atom 135099 need remove atom 135104 need remove atom 135105 need remove atom 135118 need remove atom 135126 need remove atom 135134 need remove atom 135135 need remove atom 135140 need remove atom 135141 need remove atom 135154 need remove atom 135162 need remove atom 135170 need remove atom 135171 need remove atom 135176 need remove atom 135177 need remove atom 135190 need remove atom 135198 need remove atom 135206 need remove atom 135207 need remove atom 135212 need remove atom 135213 need remove atom 135226 need remove atom 135234 need remove atom 135242 need remove atom 135243 need remove atom 135248 need remove atom 135249 need remove atom 135262 need remove atom 135270 need remove atom 135278 need remove atom 135279 need remove atom 135284 need remove atom 135285 need remove atom 135298 need remove atom 135306 need remove atom 135314 need remove atom 135315 need remove atom 135320 need remove atom 135321 need remove atom 135334 need remove atom 135342 need remove atom 135350 need remove atom 135351 need remove atom 135356 need remove atom 135357 need remove atom 135370 need remove atom 135378 need remove atom 135386 need remove atom 135387 need remove atom 135392 need remove atom 135393 need remove atom 135406 need remove atom 135414 need remove atom 135422 need remove atom 135423 need remove atom 135428 need remove atom 135429 need remove atom 135442 need remove atom 135450 need remove atom 135458 need remove atom 135459 need remove atom 135464 need remove atom 135465 need remove atom 135478 need remove atom 135486 need remove atom 135494 need remove atom 135495 need remove atom 135500 need remove atom 135501 need remove atom 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remove atom 135766 need remove atom 135774 need remove atom 135782 need remove atom 135783 need remove atom 135788 need remove atom 135789 need remove atom 135802 need remove atom 135810 need remove atom 135818 need remove atom 135819 need remove atom 135824 need remove atom 135825 need remove atom 135838 need remove atom 135846 need remove atom 135854 need remove atom 135855 need remove atom 135860 need remove atom 135861 need remove atom 135874 need remove atom 135882 need remove atom 135890 need remove atom 135891 need remove atom 135896 need remove atom 135897 need remove atom 135910 need remove atom 135918 need remove atom 135926 need remove atom 135927 need remove atom 135932 need remove atom 135933 need remove atom 135946 need remove atom 135954 need remove atom 135962 need remove atom 135963 need remove atom 135968 need remove atom 135969 need remove atom 135982 need remove atom 135990 need remove atom 135998 need remove atom 135999 need remove atom 136004 need remove atom 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remove atom 140865 [I] need removenum=1512 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5274647088e-01 1.4259188957e-01 2.4521403656e-01 dub= -4.7478992984e-01 1.4259498452e-01 -2.4967696830e-01 duc= 4.5274776289e-01 -1.4441049661e-01 2.4521482387e-01 [I] overall tilt ux= -9.2753640072e-01 3.0949482547e-06 -4.9489100486e-01 uy= 1.2920196946e-06 -2.8700238618e-01 7.8731054740e-07 [I] storedr[0]= -1.1021083475e-02 -9.0775604343e-04 -2.2310722113e-03 [I] originally 290304 atoms [I] insert 0 atoms [I] now 290304 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 290304 atoms [I] remove 1512 atoms [I] now 288792 atoms [I] NP=288792 n=288792 [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 Aug 23 20:31:11 2023 CPU time spent: 24.527216 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 Aug 23 20:34:59 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 17 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 76 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 7 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=325584 [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) = 0.023809523809524 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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 2.3809523810e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=2.279146e+02 pxpb=0.000000e+00 pypb=3.396374e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 158010 need remove atom 158026 need remove atom 158027 need remove atom 158046 need remove atom 158062 need remove atom 158063 need remove atom 158082 need remove atom 158098 need remove atom 158099 need remove atom 158118 need remove atom 158134 need remove atom 158135 need remove atom 158154 need remove atom 158170 need remove atom 158171 need remove atom 158190 need remove atom 158206 need remove atom 158207 need remove atom 158226 need remove atom 158242 need remove atom 158243 need remove atom 158258 need remove atom 158262 need remove atom 158269 need remove atom 158270 need remove atom 158278 need remove atom 158279 need remove atom 158294 need remove atom 158298 need remove atom 158305 need remove atom 158306 need remove atom 158314 need remove atom 158315 need remove atom 158330 need remove atom 158334 need remove atom 158341 need remove atom 158342 need remove atom 158350 need remove atom 158351 need remove atom 158366 need remove atom 158370 need remove atom 158377 need remove atom 158378 need remove atom 158386 need remove atom 158387 need remove atom 158402 need remove atom 158406 need remove atom 158413 need remove atom 158414 need remove atom 158422 need remove atom 158423 need remove atom 158438 need remove atom 158442 need remove atom 158449 need remove atom 158450 need remove atom 158458 need remove atom 158459 need remove atom 158474 need 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167798 need remove atom 167809 need remove atom 167810 [I] need removenum=1596 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5199192349e-01 1.4284633487e-01 2.4450365206e-01 dub= -4.7395384577e-01 1.4284933787e-01 -2.4886101097e-01 duc= 4.5199322212e-01 -1.4464638370e-01 2.4450443815e-01 [I] overall tilt ux= -9.2594576925e-01 3.0029968214e-06 -4.9336466303e-01 uy= 1.2986348997e-06 -2.8749271857e-01 7.8608669021e-07 [I] storedr[0]= -1.0980311823e-02 -8.9852291475e-04 -2.1782864139e-03 [I] originally 325584 atoms [I] insert 0 atoms [I] now 325584 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 325584 atoms [I] remove 1596 atoms [I] now 323988 atoms [I] NP=323988 n=323988 [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 Aug 23 20:35:27 2023 CPU time spent: 27.437085 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 Aug 23 20:39:43 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1599989235401 [I] ASSIGN makecnspec = 1 [I] ASSIGN makecnspec(1) = 1 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 18 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 81 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = -1 [I] ASSIGN makecnspec(11) = 8 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ 1 -1 2 1 1 2 4 0 -1]; basis=[ 0 0 0 0 0 0.166667 0 0.166667 0 1 0.388889 0 0.0555556 0 2 0 0.5 0.5 0 3 0.0555556 0.5 0.222222 0 4 0.222222 0.5 0.388889 0 5 0.277778 0.5 0.111111 0 6 0.444444 0.5 0.277778 0 7 0.5 0.5 0 0 8 0.666667 0.5 0.166667 0 9 0.888889 0.5 0.0555556 0 10 0.0555556 0 0.722222 0 11 0.111111 0 0.444444 0 12 0.277778 0 0.611111 0 13 0.333333 0 0.333333 0 14 0.5 0 0.5 0 15 0.555556 0 0.222222 0 16 0.722222 0 0.388889 0 17 0.777778 0 0.111111 0 18 0.944444 0 0.277778 0 19 0.111111 0.5 0.944444 0 20 0.166667 0.5 0.666667 0 21 0.333333 0.5 0.833333 0 22 0.388889 0.5 0.555556 0 23 0.555556 0.5 0.722222 0 24 0.611111 0.5 0.444444 0 25 0.777778 0.5 0.611111 0 26 0.833333 0.5 0.333333 0 27 0.222222 0 0.888889 0 28 0.444444 0 0.777778 0 29 0.611111 0 0.944444 0 30 0.666667 0 0.666667 0 31 0.833333 0 0.833333 0 32 0.888889 0 0.555556 0 33 0.722222 0.5 0.888889 0 34 0.944444 0.5 0.777778 0 35 ]; [I] makecn: _NP=419904 [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) = 0.0092592592592593 [I] ASSIGN mkdipole(3) = 0 [I] ASSIGN mkdipole(4) = 0.020833333333333 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.27791930643697 [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= 9.2592592593e-03 0.0000000000e+00 2.0833333333e-02 b= 2.2344566674e+00 0.0000000000e+00 1.5799994618e+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=2.2344566673774 by=0 pxpa=2.413213e+02 pxpb=0.000000e+00 pypb=3.619820e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 192394 need remove atom 192410 need remove atom 192411 need remove atom 192430 need remove atom 192446 need remove atom 192447 need remove atom 192466 need remove atom 192482 need remove atom 192483 need remove atom 192502 need remove atom 192518 need remove atom 192519 need remove atom 192538 need remove atom 192554 need remove atom 192555 need remove atom 192574 need remove atom 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remove atom 203842 need remove atom 203850 need remove atom 203858 need remove atom 203859 need remove atom 203864 need remove atom 203865 need remove atom 203878 need remove atom 203886 need remove atom 203894 need remove atom 203895 need remove atom 203900 need remove atom 203901 need remove atom 203914 need remove atom 203922 need remove atom 203930 need remove atom 203931 need remove atom 203936 need remove atom 203937 need remove atom 203950 need remove atom 203958 need remove atom 203966 need remove atom 203967 need remove atom 203972 need remove atom 203973 need remove atom 203986 need remove atom 203994 need remove atom 204002 need remove atom 204003 need remove atom 204008 need remove atom 204009 need remove atom 204022 need remove atom 204030 need remove atom 204038 need remove atom 204039 need remove atom 204044 need remove atom 204045 need remove atom 204058 need remove atom 204066 need remove atom 204074 need remove atom 204075 need remove atom 204080 need remove atom 204081 need remove atom 204094 need remove atom 204102 need remove atom 204110 need remove atom 204111 need remove atom 204116 need remove atom 204117 need remove atom 204130 need remove atom 204138 need remove atom 204146 need remove atom 204147 need remove atom 204152 need remove atom 204153 need remove atom 204166 need remove atom 204174 need remove atom 204182 need remove atom 204183 need remove atom 204188 need remove atom 204189 [I] need removenum=1944 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5274647088e-01 1.4259188957e-01 2.4521403656e-01 dub= -4.7478992984e-01 1.4259498452e-01 -2.4967696830e-01 duc= 4.5274776289e-01 -1.4441049661e-01 2.4521482387e-01 [I] overall tilt ux= -9.2753640072e-01 3.0949482550e-06 -4.9489100486e-01 uy= 1.2920196926e-06 -2.8700238618e-01 7.8731054720e-07 [I] storedr[0]= -1.1021083475e-02 -9.0775604343e-04 -2.2310722113e-03 [I] originally 419904 atoms [I] insert 0 atoms [I] now 419904 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 419904 atoms [I] remove 1944 atoms [I] now 417960 atoms [I] NP=417960 n=417960 [I] ASSIGN finalcnfile = dipole_7.5.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_7.5.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_7.5.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Wed Aug 23 20:40:20 2023 CPU time spent: 35.419682 s {"realtime":1546.04,"usertime":4910.08,"systime":56.27,"memmax":317640,"memavg":0}