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 16:58:02 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=3.996567e+01 pxpb=0.000000e+00 pypb=5.772820e+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= 4.4574633147e-01 1.4275237563e-01 2.3957713322e-01 dub= -4.6719131565e-01 1.4275494034e-01 -2.4340213638e-01 duc= 4.4574765258e-01 -1.4445614261e-01 2.3957790778e-01 [I] overall tilt ux= -9.1293764712e-01 2.5647153095e-06 -4.8297926959e-01 uy= 1.3211122403e-06 -2.8720851823e-01 7.7456867145e-07 [I] storedr[0]= -1.0721831533e-02 -8.5060113092e-04 -1.9121142964e-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 16:58:02 2023 CPU time spent: 0.118359 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 16:58:20 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=3.996567e+01 pxpb=0.000000e+00 pypb=5.772820e+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= 4.4574633147e-01 1.4275237563e-01 2.3957713322e-01 dub= -4.6719131565e-01 1.4275494034e-01 -2.4340213638e-01 duc= 4.4574765258e-01 -1.4445614261e-01 2.3957790778e-01 [I] overall tilt ux= -9.1293764712e-01 2.5647153095e-06 -4.8297926959e-01 uy= 1.3211122403e-06 -2.8720851823e-01 7.7456867145e-07 [I] storedr[0]= -1.0721831533e-02 -8.5060113092e-04 -1.9121142964e-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 16:58:21 2023 CPU time spent: 0.237424 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 16:58:44 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=5.328757e+01 pxpb=0.000000e+00 pypb=7.993135e+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= 4.5012743755e-01 1.4129126058e-01 2.4366212395e-01 dub= -4.7206795726e-01 1.4129437518e-01 -2.4809681064e-01 duc= 4.5012872180e-01 -1.4310137360e-01 2.4366290627e-01 [I] overall tilt ux= -9.2219539481e-01 3.1146023517e-06 -4.9175893459e-01 uy= 1.2842578989e-06 -2.8439263418e-01 7.8232780984e-07 [I] storedr[0]= -1.0969617729e-02 -9.0349920921e-04 -2.2169521830e-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 16:58:45 2023 CPU time spent: 0.430263 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 17:00:43 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=6.660946e+01 pxpb=0.000000e+00 pypb=9.769387e+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= 4.4753888425e-01 1.4216240299e-01 2.4123612710e-01 dub= -4.6919314654e-01 1.4216519704e-01 -2.4530946234e-01 duc= 4.4754019078e-01 -1.4390923716e-01 2.4123690503e-01 [I] overall tilt ux= -9.1673203079e-01 2.7940465717e-06 -4.8654558944e-01 uy= 1.3065288000e-06 -2.8607164015e-01 7.7792907463e-07 [I] storedr[0]= -1.0826477881e-02 -8.7202005944e-04 -2.0362786586e-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 17:00:44 2023 CPU time spent: 0.660888 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 17:05:12 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=7.993135e+01 pxpb=0.000000e+00 pypb=1.198970e+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= 4.5012743755e-01 1.4129126058e-01 2.4366212395e-01 dub= -4.7206795726e-01 1.4129437518e-01 -2.4809681064e-01 duc= 4.5012872180e-01 -1.4310137360e-01 2.4366290627e-01 [I] overall tilt ux= -9.2219539481e-01 3.1146023519e-06 -4.9175893459e-01 uy= 1.2842578989e-06 -2.8439263418e-01 7.8232780984e-07 [I] storedr[0]= -1.0969617729e-02 -9.0349920922e-04 -2.2169521830e-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 17:05:13 2023 CPU time spent: 1.489346 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 17:09:15 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=1.065751e+02 pxpb=0.000000e+00 pypb=1.598627e+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= 4.5012743755e-01 1.4129126058e-01 2.4366212395e-01 dub= -4.7206795726e-01 1.4129437518e-01 -2.4809681064e-01 duc= 4.5012872180e-01 -1.4310137360e-01 2.4366290627e-01 [I] overall tilt ux= -9.2219539481e-01 3.1146023514e-06 -4.9175893459e-01 uy= 1.2842578989e-06 -2.8439263418e-01 7.8232780984e-07 [I] storedr[0]= -1.0969617729e-02 -9.0349920921e-04 -2.2169521830e-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 17:09:17 2023 CPU time spent: 2.652579 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 17:12:11 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=1.198970e+02 pxpb=0.000000e+00 pypb=1.776252e+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= 4.4870387671e-01 1.4177313005e-01 2.4232346641e-01 dub= -4.7048935093e-01 1.4177606998e-01 -2.4655904090e-01 duc= 4.4870517339e-01 -1.4354828327e-01 2.4232424639e-01 [I] overall tilt ux= -9.1919322764e-01 2.9399296027e-06 -4.8888250731e-01 uy= 1.2966826310e-06 -2.8532141332e-01 7.7997691872e-07 [I] storedr[0]= -1.0892088768e-02 -8.8610664069e-04 -2.1173972534e-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 17:12:16 2023 CPU time spent: 4.380781 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 17:15:15 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=1.332189e+02 pxpb=0.000000e+00 pypb=1.998284e+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= 4.5012743755e-01 1.4129126058e-01 2.4366212395e-01 dub= -4.7206795726e-01 1.4129437518e-01 -2.4809681064e-01 duc= 4.5012872180e-01 -1.4310137360e-01 2.4366290627e-01 [I] overall tilt ux= -9.2219539481e-01 3.1146023527e-06 -4.9175893459e-01 uy= 1.2842578980e-06 -2.8439263418e-01 7.8232780940e-07 [I] storedr[0]= -1.0969617729e-02 -9.0349920921e-04 -2.2169521830e-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 17:15:21 2023 CPU time spent: 5.548708 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 17:19:27 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=1.465408e+02 pxpb=0.000000e+00 pypb=2.175909e+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= 4.4896537716e-01 1.4168512284e-01 2.4256854169e-01 dub= -4.7077977273e-01 1.4168809515e-01 -2.4684062189e-01 duc= 4.4896667160e-01 -1.4346666858e-01 2.4256932211e-01 [I] overall tilt ux= -9.1974514990e-01 2.9723176201e-06 -4.8940916358e-01 uy= 1.2944326764e-06 -2.8515179142e-01 7.8042141838e-07 [I] storedr[0]= -1.0906550567e-02 -8.8928671297e-04 -2.1356498897e-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 17:19:36 2023 CPU time spent: 8.256715 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 17:23:55 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=1.598627e+02 pxpb=0.000000e+00 pypb=2.397940e+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= 4.5012743755e-01 1.4129126058e-01 2.4366212395e-01 dub= -4.7206795726e-01 1.4129437518e-01 -2.4809681064e-01 duc= 4.5012872180e-01 -1.4310137360e-01 2.4366290627e-01 [I] overall tilt ux= -9.2219539481e-01 3.1146023517e-06 -4.9175893459e-01 uy= 1.2842578989e-06 -2.8439263418e-01 7.8232780984e-07 [I] storedr[0]= -1.0969617729e-02 -9.0349920922e-04 -2.2169521830e-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 17:24:05 2023 CPU time spent: 9.952000 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 17:28:58 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=1.731846e+02 pxpb=0.000000e+00 pypb=2.575566e+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 78509 need remove atom 78518 need remove atom 78523 need remove atom 78530 need remove atom 78538 need remove atom 78539 need remove atom 78545 need remove atom 78554 need remove atom 78559 need remove atom 78566 need remove atom 78574 need remove atom 78575 need remove atom 78581 need remove atom 78590 need remove atom 78595 need remove atom 78602 need remove atom 78610 need remove atom 78611 need remove atom 78617 need remove atom 78626 need remove atom 78631 need remove atom 78638 need remove atom 78646 need remove atom 78647 need remove atom 78653 need remove atom 78662 need remove atom 78667 need remove atom 78674 need remove atom 78682 need remove atom 78683 need remove atom 78689 need remove atom 78698 need remove atom 78703 need remove atom 78710 need remove atom 78718 need remove atom 78719 need remove atom 78725 need remove atom 78734 need remove atom 78739 need remove atom 78746 need remove atom 78754 need remove atom 78755 need remove atom 78761 need remove atom 78770 need remove atom 78775 need remove atom 78782 need remove atom 78790 need remove atom 78791 need remove atom 78797 need remove atom 78806 need remove atom 78811 need remove atom 78818 need remove atom 78826 need remove atom 78827 need remove atom 78833 need remove atom 78842 need remove atom 78847 need remove atom 78854 need remove atom 78862 need remove atom 78863 need remove atom 78869 need remove atom 78878 need remove atom 78883 need remove atom 78890 need remove atom 78898 need remove atom 78899 need remove atom 78905 need remove atom 78914 need remove atom 78919 need remove atom 78926 need remove atom 78934 need remove atom 78935 need remove atom 78941 need remove atom 78950 need remove atom 78955 need remove atom 78962 need remove atom 78970 need remove atom 78971 need remove atom 78977 need remove atom 78986 need remove atom 78991 need remove atom 78998 need remove atom 79006 need remove atom 79007 need remove atom 79013 need remove atom 79022 need remove atom 79027 need remove atom 79034 need remove atom 79042 need remove atom 79043 need remove atom 79049 need remove atom 79058 need remove atom 79063 need remove atom 79070 need remove atom 79078 need remove atom 79079 need remove atom 79085 need remove atom 79094 need remove atom 79099 need remove atom 79106 need remove atom 79114 need remove atom 79115 need remove atom 79121 need remove atom 79130 need remove atom 79135 need remove atom 79142 need remove atom 79150 need remove atom 79151 need remove atom 79157 need remove atom 79166 need remove atom 79171 need remove atom 79178 need remove atom 79186 need remove atom 79187 need remove atom 79193 need remove atom 79202 need remove atom 79207 need remove atom 79214 need remove atom 79222 need remove atom 79223 need remove atom 79229 need remove atom 79238 need remove atom 79243 need remove atom 79250 need remove atom 79258 need remove atom 79259 need remove atom 79265 need remove atom 79274 need remove atom 79279 need remove atom 79286 need remove atom 79294 need remove atom 79295 need remove atom 79301 need remove atom 79310 need remove atom 79315 need remove atom 79322 need remove atom 79330 need remove atom 79331 need remove atom 79337 need remove atom 79346 need remove atom 79351 need remove atom 79358 need remove atom 79366 need remove atom 79367 need remove atom 79373 need remove atom 79382 need remove atom 79387 need remove atom 79394 need remove atom 79402 need remove atom 79403 need remove atom 79409 need remove atom 79418 need remove atom 79423 need remove atom 79430 need remove atom 79438 need remove atom 79439 need remove atom 79445 need remove atom 79454 need remove atom 79459 need remove atom 79466 need remove atom 79474 need remove atom 79475 need remove atom 79481 need remove atom 79490 need remove atom 79495 need remove atom 79502 need remove atom 79510 need remove atom 79511 need remove atom 79517 need remove atom 79526 need remove atom 79531 need remove atom 79538 need remove atom 79546 need remove atom 79547 need remove atom 79553 need remove atom 79562 need remove atom 79567 need remove atom 79574 need remove atom 79582 need remove atom 79583 need remove atom 79589 need remove atom 79598 need remove atom 79603 need remove atom 79610 need remove atom 79618 need remove atom 79619 need remove atom 79625 need remove atom 79634 need remove atom 79639 need remove atom 79646 need remove atom 79654 need remove atom 79655 need remove atom 79661 need remove atom 79670 need remove atom 79675 need remove atom 79682 need remove atom 79690 need remove atom 79691 need remove atom 79697 need remove atom 79706 need remove atom 79711 need remove atom 79718 need remove atom 79726 need remove atom 79727 need remove atom 79733 need remove atom 79742 need remove atom 79747 need remove atom 79754 need remove atom 79762 need remove atom 79763 need remove atom 79769 need remove atom 79778 need remove atom 79783 need remove atom 79790 need remove atom 79798 need remove atom 79799 need remove atom 79805 need remove atom 79814 need remove atom 79819 need remove atom 79826 need remove atom 79834 need remove atom 79835 need remove atom 79841 need remove atom 79850 need remove atom 79855 need remove atom 79862 need remove atom 79870 need remove atom 79871 need remove atom 79877 need remove atom 79886 need remove atom 79891 need remove atom 79898 need remove atom 79906 need remove atom 79907 need remove atom 79913 need remove atom 79922 need remove atom 79927 need remove atom 79934 need remove atom 79942 need remove atom 79943 need remove atom 79949 need remove atom 79958 need remove atom 79963 need remove atom 79970 need remove atom 79978 need remove atom 79979 need remove atom 79985 need remove atom 79994 need remove atom 79999 need remove atom 80006 need remove atom 80014 need remove atom 80015 need remove atom 80021 need remove atom 80030 need remove atom 80035 need remove atom 80042 need remove atom 80050 need remove atom 80051 need remove atom 80057 need remove atom 80066 need remove atom 80071 need remove atom 80078 need remove atom 80086 need remove atom 80087 need remove atom 80093 need remove atom 80102 need remove atom 80107 need remove atom 80114 need remove atom 80122 need remove atom 80123 need remove atom 80129 need remove atom 80138 need remove atom 80143 need remove atom 80150 need remove atom 80158 need remove atom 80159 need remove atom 80165 need remove atom 80174 need remove atom 80179 need remove atom 80186 need remove atom 80194 need remove atom 80195 need remove atom 80201 need remove atom 80210 need remove atom 80215 need remove atom 80222 need remove atom 80230 need remove atom 80231 need remove atom 80237 need remove atom 80246 need remove atom 80251 need remove atom 80258 need remove atom 80266 need remove atom 80267 need remove atom 80273 need remove atom 80282 need remove atom 80287 need remove atom 80294 need remove atom 80302 need remove atom 80303 need remove atom 80309 need remove atom 80318 need remove atom 80323 need remove atom 80330 need remove atom 80338 need remove atom 80339 need remove atom 80345 need remove atom 80354 need remove atom 80359 need remove atom 80366 need remove atom 80374 need remove atom 80375 need remove atom 80381 need remove atom 80390 need remove atom 80395 need remove atom 80402 need remove atom 80410 need remove atom 80411 need remove atom 80417 need remove atom 80426 need remove atom 80431 need remove atom 80438 need remove atom 80446 need remove atom 80447 need remove atom 80453 need remove atom 80462 need remove atom 80467 need remove atom 80474 need remove atom 80482 need remove atom 80483 need remove atom 80489 need remove atom 80498 need remove atom 80503 need remove atom 80510 need remove atom 80518 need remove atom 80519 need remove atom 80525 need remove atom 80534 need remove atom 80539 need remove atom 80546 need remove atom 80554 need remove atom 80555 need remove atom 80561 need remove atom 80570 need remove atom 80575 need remove atom 80582 need remove atom 80590 need remove atom 80591 need remove atom 80597 need remove atom 80606 need remove atom 80611 need remove atom 80618 need remove atom 80626 need remove atom 80627 need remove atom 80633 need remove atom 80642 need remove atom 80647 need remove atom 80654 need remove atom 80662 need remove atom 80663 need remove atom 80669 need remove atom 80678 need remove atom 80683 need remove atom 80690 need remove atom 80698 need remove atom 80699 need remove atom 80705 need remove atom 80714 need remove atom 80719 need remove atom 80726 need remove atom 80734 need remove atom 80735 need remove atom 80741 need remove atom 80750 need remove atom 80755 need remove atom 80762 need remove atom 80770 need remove atom 80771 need remove atom 80777 need remove atom 80786 need remove atom 80791 need remove atom 80798 need remove atom 80806 need remove atom 80807 need remove atom 80813 need remove atom 80822 need remove atom 80827 need remove atom 80834 need remove atom 80842 need remove atom 80843 need remove atom 80849 need remove atom 80858 need remove atom 80863 need remove atom 80870 need remove atom 80878 need remove atom 80879 need remove atom 80885 need remove atom 80894 need remove atom 80899 need remove atom 80906 need remove atom 80914 need remove atom 80915 need remove atom 80921 need remove atom 80930 need remove atom 80935 need remove atom 80942 need remove atom 80950 need remove atom 80951 need remove atom 80957 need remove atom 80966 need remove atom 80971 need remove atom 80978 need remove atom 80986 need remove atom 80987 need remove atom 80993 need remove atom 81002 need remove atom 81007 need remove atom 81014 need remove atom 81022 need remove atom 81023 need remove atom 81029 need remove atom 81038 need remove atom 81043 need remove atom 81050 need remove atom 81058 need remove atom 81059 need remove atom 81065 need remove atom 81074 need remove atom 81079 need remove atom 81086 need remove atom 81094 need remove atom 81095 need remove atom 81101 need remove atom 81110 need remove atom 81115 need remove atom 81122 need remove atom 81130 need remove atom 81131 need remove atom 81137 need remove atom 81146 need remove atom 81151 need remove atom 81158 need remove atom 81166 need remove atom 81167 need remove atom 81173 need remove atom 81182 need remove atom 81187 need remove atom 81194 need remove atom 81202 need remove atom 81203 need remove atom 81209 need remove atom 81218 need remove atom 81223 need remove atom 81230 need remove atom 81238 need remove atom 81239 need remove atom 81245 need remove atom 81254 need remove atom 81259 need remove atom 81266 need remove atom 81274 need remove atom 81275 need remove atom 81281 need remove atom 81290 need remove atom 81295 need remove atom 81302 need remove atom 81310 need remove atom 81311 need remove atom 81317 need remove atom 81326 need remove atom 81331 need remove atom 81338 need remove atom 81346 need remove atom 81347 need remove atom 81353 need remove atom 81362 need remove atom 81367 need remove atom 81374 need remove atom 81382 need remove atom 81383 need remove atom 81389 need remove atom 81398 need remove atom 81403 need remove atom 81410 need remove atom 81418 need remove atom 81419 need remove atom 81425 need remove atom 81434 need remove atom 81439 need remove atom 81446 need remove atom 81454 need remove atom 81455 need remove atom 81461 need remove atom 81470 need remove atom 81475 need remove atom 81482 need remove atom 81490 need remove atom 81491 need remove atom 81497 need remove atom 81506 need remove atom 81511 need remove atom 81518 need remove atom 81526 need remove atom 81527 need remove atom 81533 need remove atom 81542 need remove atom 81547 need remove atom 81554 need remove atom 81562 need remove atom 81563 need remove atom 81569 need remove atom 81578 need remove atom 81583 need remove atom 81590 need remove atom 81598 need remove atom 81599 need remove atom 81605 need remove atom 81614 need remove atom 81619 need remove atom 81626 need remove atom 81634 need remove atom 81635 need remove atom 81641 need remove atom 81650 need remove atom 81655 need remove atom 81662 need remove atom 81670 need remove atom 81671 need remove atom 81677 need remove atom 81686 need remove atom 81691 need remove atom 81698 need remove atom 81706 need remove atom 81707 need remove atom 81713 need remove atom 81722 need remove atom 81727 need remove atom 81734 need remove atom 81742 need remove atom 81743 need remove atom 81749 need remove atom 81758 need remove atom 81763 need remove atom 81770 need remove atom 81778 need remove atom 81779 need remove atom 81785 need remove atom 81794 need remove atom 81799 need remove atom 81806 need remove atom 81814 need remove atom 81815 need remove atom 81821 need remove atom 81830 need remove atom 81835 need remove atom 81842 need remove atom 81850 need remove atom 81851 need remove atom 81857 need remove atom 81866 need remove atom 81871 need remove atom 81878 need remove atom 81886 need remove atom 81887 need remove atom 81893 need remove atom 81902 need remove atom 81907 need remove atom 81914 need remove atom 81922 need remove atom 81923 need remove atom 81929 need remove atom 81938 need remove atom 81943 need remove atom 81950 need remove atom 81958 need remove atom 81959 need remove atom 81965 need remove atom 81974 need remove atom 81979 need remove atom 81986 need remove atom 81994 need remove atom 81995 need remove atom 82001 need remove atom 82010 need remove atom 82015 need remove atom 82022 need remove atom 82030 need remove atom 82031 need remove atom 82037 need remove atom 82046 need remove atom 82051 need remove atom 82058 need remove atom 82066 need remove atom 82067 need remove atom 82073 need remove atom 82082 need remove atom 82087 need remove atom 82094 need remove atom 82102 need remove atom 82103 need remove atom 82109 need remove atom 82118 need remove atom 82123 need remove atom 82130 need remove atom 82138 need remove atom 82139 need remove atom 82145 need remove atom 82154 need remove atom 82159 need remove atom 82166 need remove atom 82174 need remove atom 82175 need remove atom 82181 need remove atom 82190 need remove atom 82195 need remove atom 82202 need remove atom 82210 need remove atom 82211 need remove atom 82217 need remove atom 82226 need remove atom 82231 need remove atom 82238 need remove atom 82246 need remove atom 82247 need remove atom 82253 need remove atom 82262 need remove atom 82267 need remove atom 82274 need remove atom 82282 need remove atom 82283 need remove atom 82289 need remove atom 82298 need remove atom 82303 need remove atom 82310 need remove atom 82318 need remove atom 82319 need remove atom 82325 need remove atom 82334 need remove atom 82339 need remove atom 82346 need remove atom 82354 need remove atom 82355 need remove atom 82361 need remove atom 82370 need remove atom 82375 need remove atom 82382 need remove atom 82390 need remove atom 82391 need remove atom 82397 need remove atom 82406 need remove atom 82411 need remove atom 82418 need remove atom 82426 need remove atom 82427 need remove atom 82433 need remove atom 82442 need remove atom 82447 need remove atom 82454 need remove atom 82462 need remove atom 82463 need remove atom 82469 need remove atom 82478 need remove atom 82483 need remove atom 82490 need remove atom 82498 need remove atom 82499 need remove atom 82505 need remove atom 82514 need remove atom 82519 need remove atom 82526 need remove atom 82534 need remove atom 82535 need remove atom 82541 need remove atom 82550 need remove atom 82555 need remove atom 82562 need remove atom 82570 need remove atom 82571 need remove atom 82577 need remove atom 82586 need remove atom 82591 need remove atom 82598 need remove atom 82606 need remove atom 82607 need remove atom 82613 need remove atom 82622 need remove atom 82627 need remove atom 82634 need remove atom 82642 need remove atom 82643 need remove atom 82649 need remove atom 82658 need remove atom 82663 need remove atom 82670 need remove atom 82678 need remove atom 82679 need remove atom 82685 need remove atom 82694 need remove atom 82699 need remove atom 82706 need remove atom 82714 need remove atom 82715 need remove atom 82721 need remove atom 82730 need remove atom 82735 need remove atom 82742 need remove atom 82750 need remove atom 82751 need remove atom 82757 need remove atom 82766 need remove atom 82771 need remove atom 82778 need remove atom 82786 need remove atom 82787 need remove atom 82793 need remove atom 82802 need remove atom 82807 need remove atom 82814 need remove atom 82822 need remove atom 82823 need remove atom 82829 need remove atom 82838 need remove atom 82843 need remove atom 82850 need remove atom 82858 need remove atom 82859 need remove atom 82865 need remove atom 82874 need remove atom 82879 need remove atom 82886 need remove atom 82894 need remove atom 82895 need remove atom 82901 need remove atom 82910 need remove atom 82915 need remove atom 82922 need remove atom 82930 need remove atom 82931 need remove atom 82937 need remove atom 82946 need remove atom 82951 need remove atom 82958 need remove atom 82966 need remove atom 82967 need remove atom 82973 need remove atom 82982 need remove atom 82987 need remove atom 82994 need remove atom 83002 need remove atom 83003 need remove atom 83009 need remove atom 83018 need remove atom 83023 need remove atom 83030 need remove atom 83038 need remove atom 83039 need remove atom 83045 need remove atom 83054 need remove atom 83059 need remove atom 83066 need remove atom 83074 need remove atom 83075 need remove atom 83081 need remove atom 83090 need remove atom 83095 need remove atom 83102 need remove atom 83110 need remove atom 83111 need remove atom 83117 need remove atom 83126 need remove atom 83131 need remove atom 83138 need remove atom 83146 need remove atom 83147 need remove atom 83153 need remove atom 83162 need remove atom 83167 need remove atom 83174 need remove atom 83182 need remove atom 83183 need remove atom 83189 need remove atom 83198 need remove atom 83203 need remove atom 83210 need remove atom 83218 need remove atom 83219 need remove atom 83225 need remove atom 83234 need remove atom 83239 need remove atom 83246 need remove atom 83254 need remove atom 83255 need remove atom 83261 need remove atom 83270 need remove atom 83275 need remove atom 83282 need remove atom 83290 need remove atom 83291 need remove atom 83297 need remove atom 83306 need remove atom 83311 need remove atom 83318 need remove atom 83326 need remove atom 83327 need remove atom 83333 need remove atom 83342 need remove atom 83347 need remove atom 83354 need remove atom 83362 need remove atom 83363 need remove atom 83369 need remove atom 83378 need remove atom 83383 need remove atom 83390 need remove atom 83398 need remove atom 83399 need remove atom 83405 need remove atom 83414 need remove atom 83419 need remove atom 83426 need remove atom 83434 need remove atom 83435 need remove atom 83441 need remove atom 83450 need remove atom 83455 need remove atom 83462 need remove atom 83470 need remove atom 83471 need remove atom 83477 need remove atom 83486 need remove atom 83491 need remove atom 83498 need remove atom 83506 need remove atom 83507 need remove atom 83513 need remove atom 83522 need remove atom 83527 need remove atom 83534 need remove atom 83542 need remove atom 83543 need remove atom 83549 need remove atom 83558 need remove atom 83563 need remove atom 83570 need remove atom 83578 need remove atom 83579 need remove atom 83585 need remove atom 83594 need remove atom 83599 need remove atom 83606 need remove atom 83614 need remove atom 83615 need remove atom 83621 need remove atom 83630 need remove atom 83635 need remove atom 83642 need remove atom 83650 need remove atom 83651 need remove atom 83657 need remove atom 83666 need remove atom 83671 need remove atom 83678 need remove atom 83686 need remove atom 83687 need remove atom 83693 need remove atom 83702 need remove atom 83707 need remove atom 83714 need remove atom 83722 need remove atom 83723 need remove atom 83729 need remove atom 83738 need remove atom 83743 need remove atom 83750 need remove atom 83758 need remove atom 83759 need remove atom 83765 need remove atom 83774 need remove atom 83779 need remove atom 83786 need remove atom 83794 need remove atom 83795 need remove atom 83801 need remove atom 83810 need remove atom 83815 need remove atom 83822 need remove atom 83830 need remove atom 83831 need remove atom 83837 need remove atom 83846 need remove atom 83851 need remove atom 83858 need remove atom 83866 need remove atom 83867 need remove atom 83873 need remove atom 83882 need remove atom 83887 need remove atom 83894 need remove atom 83902 need remove atom 83903 need remove atom 83909 need remove atom 83918 need remove atom 83923 need remove atom 83930 need remove atom 83938 need remove atom 83939 need remove atom 83945 need remove atom 83954 need remove atom 83959 need remove atom 83966 need remove atom 83974 need remove atom 83975 need remove atom 83981 need remove atom 83990 need remove atom 83995 need remove atom 84002 need remove atom 84010 need remove atom 84011 need remove atom 84017 need remove atom 84026 need remove atom 84031 need remove atom 84038 need remove atom 84046 need remove atom 84047 need remove atom 84053 need remove atom 84062 need remove atom 84067 need remove atom 84074 need remove atom 84082 need remove atom 84083 need remove atom 84089 need remove atom 84098 need remove atom 84103 need remove atom 84110 need remove atom 84118 need remove atom 84119 need remove atom 84125 need remove atom 84134 need remove atom 84139 need remove atom 84146 need remove atom 84154 need remove atom 84155 need remove atom 84161 need remove atom 84170 need remove atom 84175 need remove atom 84182 need remove atom 84190 need remove atom 84191 need remove atom 84197 need remove atom 84206 need remove atom 84211 need remove atom 84218 need remove atom 84226 need remove atom 84227 need remove atom 84233 need remove atom 84242 need remove atom 84247 need remove atom 84254 need remove atom 84262 need remove atom 84263 need remove atom 84269 need remove atom 84278 need remove atom 84283 need remove atom 84290 need remove atom 84298 need remove atom 84299 need remove atom 84305 need remove atom 84314 need remove atom 84319 need remove atom 84326 need remove atom 84334 need remove atom 84335 need remove atom 84341 need remove atom 84350 need remove atom 84355 need remove atom 84362 need remove atom 84370 need remove atom 84371 need remove atom 84377 need remove atom 84386 need remove atom 84391 need remove atom 84398 need remove atom 84406 need remove atom 84407 need remove atom 84413 need remove atom 84422 need remove atom 84427 need remove atom 84434 need remove atom 84442 need remove atom 84443 need remove atom 84449 need remove atom 84458 need remove atom 84463 need remove atom 84470 need remove atom 84478 need remove atom 84479 need remove atom 84485 need remove atom 84494 need remove atom 84499 need remove atom 84506 need remove atom 84514 need 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= 4.4914571510e-01 1.4162429673e-01 2.4273776871e-01 dub= -4.7097994093e-01 1.4162729130e-01 -2.4703504286e-01 duc= 4.4914700798e-01 -1.4341025863e-01 2.4273854944e-01 [I] overall tilt ux= -9.2012565604e-01 2.9945752352e-06 -4.8977281158e-01 uy= 1.2928725489e-06 -2.8503455535e-01 7.8072466744e-07 [I] storedr[0]= -1.0916466478e-02 -8.9148366346e-04 -2.1482467122e-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 17:29:13 2023 CPU time spent: 13.823384 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 17:34:11 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=1.998284e+02 pxpb=0.000000e+00 pypb=2.975222e+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 need remove atom 105071 need remove atom 105086 need remove atom 105090 need remove atom 105097 need remove atom 105098 need remove atom 105106 need remove atom 105107 need remove atom 105122 need remove atom 105126 need remove atom 105133 need remove atom 105134 need remove atom 105142 need remove atom 105143 need remove atom 105158 need remove atom 105162 need remove atom 105169 need remove atom 105170 need remove atom 105178 need remove atom 105179 need remove atom 105194 need remove atom 105198 need remove atom 105205 need remove atom 105206 need remove atom 105214 need remove atom 105215 need remove atom 105230 need remove atom 105234 need remove atom 105241 need remove atom 105242 need remove atom 105250 need remove atom 105251 need remove atom 105266 need remove atom 105270 need remove atom 105277 need remove atom 105278 need remove atom 105286 need remove atom 105287 need remove atom 105302 need remove atom 105306 need remove atom 105313 need remove atom 105314 need remove atom 105322 need remove atom 105323 need remove atom 105338 need remove atom 105342 need remove atom 105349 need remove atom 105350 need remove atom 105358 need remove atom 105359 need remove atom 105374 need remove atom 105378 need remove atom 105385 need remove atom 105386 need remove atom 105394 need remove atom 105395 need remove atom 105410 need remove atom 105414 need remove atom 105421 need remove atom 105422 need remove atom 105430 need remove atom 105431 need remove atom 105446 need remove atom 105450 need remove atom 105457 need remove atom 105458 need remove atom 105466 need remove atom 105467 need remove atom 105482 need remove atom 105486 need remove atom 105493 need remove atom 105494 need remove atom 105502 need remove atom 105503 need remove atom 105518 need remove atom 105522 need remove atom 105529 need remove atom 105530 need remove atom 105538 need remove atom 105539 need remove atom 105554 need remove atom 105558 need remove atom 105565 need remove atom 105566 need remove atom 105574 need remove atom 105575 need remove atom 105590 need remove atom 105594 need remove atom 105601 need remove atom 105602 need remove atom 105610 need remove atom 105611 need remove atom 105626 need remove atom 105630 need remove atom 105637 need remove atom 105638 need remove atom 105646 need remove atom 105647 need remove atom 105662 need remove atom 105666 need remove atom 105673 need remove atom 105674 need remove atom 105682 need remove atom 105683 need remove atom 105698 need remove atom 105702 need remove atom 105709 need remove atom 105710 need remove atom 105718 need remove atom 105719 need remove atom 105734 need remove atom 105738 need remove atom 105745 need remove atom 105746 need remove atom 105754 need remove atom 105755 need remove atom 105770 need remove atom 105774 need remove atom 105781 need remove atom 105782 need remove atom 105790 need remove atom 105791 need remove atom 105806 need remove atom 105810 need remove atom 105817 need remove atom 105818 need remove atom 105826 need remove atom 105827 need remove atom 105842 need remove atom 105846 need remove atom 105853 need remove atom 105854 need remove atom 105862 need remove atom 105863 need remove atom 105878 need remove atom 105882 need remove atom 105889 need remove atom 105890 need remove atom 105898 need remove atom 105899 need remove atom 105914 need remove atom 105918 need remove atom 105925 need remove atom 105926 need remove atom 105934 need remove atom 105935 need remove atom 105950 need remove atom 105954 need remove atom 105961 need remove atom 105962 need remove atom 105970 need remove atom 105971 need remove atom 105986 need remove atom 105990 need remove atom 105997 need remove atom 105998 need remove atom 106006 need remove atom 106007 need remove atom 106022 need remove atom 106026 need remove atom 106033 need remove atom 106034 need remove atom 106042 need remove atom 106043 need remove atom 106058 need remove atom 106062 need remove atom 106069 need remove atom 106070 need remove atom 106078 need remove atom 106079 need remove atom 106094 need remove atom 106098 need remove atom 106105 need remove atom 106106 need remove atom 106114 need remove atom 106115 need remove atom 106130 need remove atom 106134 need remove atom 106141 need remove atom 106142 need remove atom 106150 need remove atom 106151 need remove atom 106166 need remove atom 106170 need remove atom 106177 need remove atom 106178 need remove atom 106186 need remove atom 106187 need remove atom 106202 need remove atom 106206 need remove atom 106213 need remove atom 106214 need remove atom 106222 need remove atom 106223 need remove atom 106238 need remove atom 106242 need remove atom 106249 need remove atom 106250 need remove atom 106258 need remove atom 106259 need remove atom 106274 need remove atom 106278 need remove atom 106285 need remove atom 106286 need remove atom 106294 need remove atom 106295 need remove atom 106310 need remove atom 106314 need remove atom 106321 need remove atom 106322 need remove atom 106330 need remove atom 106331 need remove atom 106346 need remove atom 106350 need remove atom 106357 need remove atom 106358 need remove atom 106366 need remove atom 106367 need remove atom 106382 need remove atom 106386 need remove atom 106393 need remove atom 106394 need remove atom 106402 need remove atom 106403 need remove atom 106418 need remove atom 106422 need remove atom 106429 need remove atom 106430 need remove atom 106438 need remove atom 106439 need remove atom 106454 need remove atom 106458 need remove atom 106465 need remove atom 106466 need remove atom 106474 need remove atom 106475 need remove atom 106490 need remove atom 106494 need remove atom 106501 need remove atom 106502 need remove atom 106510 need remove atom 106511 need remove atom 106526 need remove atom 106530 need remove atom 106537 need remove atom 106538 need remove atom 106546 need remove atom 106547 need remove atom 106562 need remove atom 106566 need remove atom 106573 need remove atom 106574 need remove atom 106582 need remove atom 106583 need remove atom 106598 need remove atom 106602 need remove atom 106609 need remove atom 106610 need remove atom 106618 need remove atom 106619 need remove atom 106634 need remove atom 106638 need remove atom 106645 need remove atom 106646 need remove atom 106654 need remove atom 106655 need remove atom 106670 need remove atom 106674 need remove atom 106681 need remove atom 106682 need remove atom 106690 need remove atom 106691 need remove atom 106706 need remove atom 106710 need remove atom 106717 need remove atom 106718 need remove atom 106726 need remove atom 106727 need remove atom 106742 need remove atom 106746 need remove atom 106753 need remove atom 106754 need remove atom 106762 need remove atom 106763 need remove atom 106778 need remove atom 106782 need remove atom 106789 need remove atom 106790 need remove atom 106798 need remove atom 106799 need remove atom 106814 need remove atom 106818 need remove atom 106825 need remove atom 106826 need remove atom 106834 need remove atom 106835 need remove atom 106850 need remove atom 106854 need remove atom 106861 need remove atom 106862 need remove atom 106870 need remove atom 106871 need remove atom 106886 need remove atom 106890 need remove atom 106897 need remove atom 106898 need remove atom 106906 need remove atom 106907 need remove atom 106922 need remove atom 106926 need remove atom 106933 need remove atom 106934 need remove atom 106942 need remove atom 106943 need remove atom 106958 need remove atom 106962 need remove atom 106969 need remove atom 106970 need remove atom 106978 need remove atom 106979 need remove atom 106994 need remove atom 106998 need remove atom 107005 need remove atom 107006 need remove atom 107014 need remove atom 107015 need remove atom 107030 need remove atom 107034 need remove atom 107041 need remove atom 107042 need remove atom 107050 need remove atom 107051 need remove atom 107066 need remove atom 107070 need remove atom 107077 need remove atom 107078 need remove atom 107086 need remove atom 107087 need remove atom 107102 need remove atom 107106 need remove atom 107113 need remove atom 107114 need remove atom 107122 need remove atom 107123 need remove atom 107138 need remove atom 107142 need remove atom 107149 need remove atom 107150 need remove atom 107158 need remove atom 107159 need remove atom 107174 need remove atom 107178 need remove atom 107185 need remove atom 107186 need remove atom 107194 need remove atom 107195 need remove atom 107210 need remove atom 107214 need remove atom 107221 need remove atom 107222 need remove atom 107230 need remove atom 107231 need remove atom 107246 need remove atom 107250 need remove atom 107257 need remove atom 107258 need remove atom 107266 need remove atom 107267 need remove atom 107282 need remove atom 107286 need remove atom 107293 need remove atom 107294 need remove atom 107302 need remove atom 107303 need remove atom 107318 need remove atom 107322 need remove atom 107329 need remove atom 107330 need remove atom 107338 need remove atom 107339 need remove atom 107354 need remove atom 107358 need remove atom 107365 need remove atom 107366 need remove atom 107374 need remove atom 107375 need remove atom 107390 need remove atom 107394 need remove atom 107401 need remove atom 107402 need remove atom 107410 need remove atom 107411 need remove atom 107426 need remove atom 107430 need remove atom 107437 need remove atom 107438 need remove atom 107446 need remove atom 107447 need remove atom 107462 need remove atom 107466 need remove atom 107473 need remove atom 107474 need remove atom 107482 need remove atom 107483 need remove atom 107498 need remove atom 107502 need remove atom 107509 need remove atom 107510 need remove atom 107518 need remove atom 107519 need remove atom 107534 need remove atom 107538 need remove atom 107545 need remove atom 107546 need remove atom 107554 need remove atom 107555 need remove atom 107570 need remove atom 107574 need remove atom 107581 need remove atom 107582 need remove atom 107590 need remove atom 107591 need remove atom 107606 need remove atom 107610 need remove atom 107617 need remove atom 107618 need remove atom 107626 need remove atom 107627 need remove atom 107642 need remove atom 107646 need remove atom 107653 need remove atom 107654 need remove atom 107662 need remove atom 107663 need remove atom 107678 need remove atom 107682 need remove atom 107689 need remove atom 107690 need remove atom 107698 need remove atom 107699 need remove atom 107714 need remove atom 107718 need remove atom 107725 need remove atom 107726 need remove atom 107734 need remove atom 107735 need remove atom 107750 need remove atom 107754 need remove atom 107761 need remove atom 107762 need remove atom 107770 need remove atom 107771 need remove atom 107786 need remove atom 107790 need remove atom 107797 need remove atom 107798 need remove atom 107806 need remove atom 107807 need remove atom 107822 need remove atom 107826 need remove atom 107833 need remove atom 107834 need remove atom 107842 need remove atom 107843 need remove atom 107858 need remove atom 107862 need remove atom 107869 need remove atom 107870 need remove atom 107878 need remove atom 107879 need remove atom 107894 need remove atom 107898 need remove atom 107905 need remove atom 107906 need remove atom 107914 need remove atom 107915 need remove atom 107930 need remove atom 107934 need remove atom 107941 need remove atom 107942 need remove atom 107950 need remove atom 107951 need remove atom 107966 need remove atom 107970 need remove atom 107977 need remove atom 107978 need remove atom 107986 need remove atom 107987 need remove atom 108002 need remove atom 108006 need remove atom 108013 need remove atom 108014 need remove atom 108022 need remove atom 108023 need remove atom 108038 need remove atom 108042 need remove atom 108049 need remove atom 108050 need remove atom 108058 need remove atom 108059 need remove atom 108074 need remove atom 108078 need remove atom 108085 need remove atom 108086 need remove atom 108094 need remove atom 108095 need remove atom 108110 need remove atom 108114 need remove atom 108121 need remove atom 108122 need remove atom 108130 need remove atom 108131 need remove atom 108146 need remove atom 108150 need remove atom 108157 need remove atom 108158 need remove atom 108166 need remove atom 108167 need remove atom 108182 need remove atom 108186 need remove atom 108193 need remove atom 108194 need remove atom 108202 need remove atom 108203 need remove atom 108218 need remove atom 108222 need remove atom 108229 need remove atom 108230 need remove atom 108238 need remove atom 108239 need remove atom 108254 need remove atom 108258 need remove atom 108265 need remove atom 108266 need remove atom 108274 need remove atom 108275 need remove atom 108290 need remove atom 108294 need remove atom 108301 need remove atom 108302 need remove atom 108310 need remove atom 108311 need remove atom 108326 need remove atom 108330 need remove atom 108337 need remove atom 108338 need remove atom 108346 need remove atom 108347 need remove atom 108362 need remove atom 108366 need remove atom 108373 need remove atom 108374 need remove atom 108382 need remove atom 108383 need remove atom 108398 need remove atom 108402 need remove atom 108409 need remove atom 108410 need remove atom 108418 need remove atom 108419 need remove atom 108434 need remove atom 108438 need remove atom 108445 need remove atom 108446 need remove atom 108454 need remove atom 108455 need remove atom 108470 need remove atom 108474 need remove atom 108481 need remove atom 108482 need remove atom 108490 need remove atom 108491 need remove atom 108506 need remove atom 108510 need remove atom 108517 need remove atom 108518 need remove atom 108526 need remove atom 108527 need remove atom 108542 need remove atom 108546 need remove atom 108553 need remove atom 108554 need remove atom 108562 need remove atom 108563 need remove atom 108578 need remove atom 108582 need remove atom 108589 need remove atom 108590 need remove atom 108598 need remove atom 108599 need remove atom 108614 need remove atom 108618 need remove atom 108625 need remove atom 108626 need remove atom 108634 need remove atom 108635 need remove atom 108650 need remove atom 108654 need remove atom 108661 need remove atom 108662 need remove atom 108670 need remove atom 108671 need remove atom 108686 need remove atom 108690 need remove atom 108697 need remove atom 108698 need remove atom 108706 need remove atom 108707 need remove atom 108722 need remove atom 108726 need remove atom 108733 need remove atom 108734 need remove atom 108742 need remove atom 108743 need remove atom 108758 need remove atom 108762 need remove atom 108769 need remove atom 108770 need remove atom 108778 need remove atom 108779 need remove atom 108794 need remove atom 108798 need remove atom 108805 need remove atom 108806 need remove atom 108814 need remove atom 108815 need remove atom 108830 need remove atom 108834 need remove atom 108841 need remove atom 108842 need remove atom 108850 need remove atom 108851 need remove atom 108866 need remove atom 108870 need remove atom 108877 need remove atom 108878 need remove atom 108886 need remove atom 108887 need remove atom 108902 need remove atom 108906 need remove atom 108913 need remove atom 108914 need remove atom 108922 need remove atom 108923 need remove atom 108938 need remove atom 108942 need remove atom 108949 need remove atom 108950 need remove atom 108958 need remove atom 108959 need remove atom 108974 need remove atom 108978 need remove atom 108985 need remove atom 108986 need remove atom 108994 need remove atom 108995 need remove atom 109010 need remove atom 109014 need remove atom 109021 need remove atom 109022 need remove atom 109030 need remove atom 109031 need remove atom 109046 need remove atom 109050 need remove atom 109057 need remove atom 109058 need remove atom 109066 need remove atom 109067 need remove atom 109082 need remove atom 109086 need remove atom 109093 need remove atom 109094 need remove atom 109102 need remove atom 109103 need remove atom 109118 need remove atom 109122 need remove atom 109129 need remove atom 109130 need remove atom 109138 need remove atom 109139 need remove atom 109154 need remove atom 109158 need remove atom 109165 need remove atom 109166 need remove atom 109174 need remove atom 109175 need remove atom 109190 need remove atom 109194 need remove atom 109201 need remove atom 109202 need remove atom 109210 need remove atom 109211 need remove atom 109226 need remove atom 109230 need remove atom 109237 need remove atom 109238 need remove atom 109246 need remove atom 109247 need remove atom 109262 need remove atom 109266 need remove atom 109273 need remove atom 109274 need remove atom 109282 need remove atom 109283 need remove atom 109298 need remove atom 109302 need remove atom 109309 need remove atom 109310 need remove atom 109318 need remove atom 109319 need remove atom 109334 need remove atom 109338 need remove atom 109345 need remove atom 109346 need remove atom 109354 need remove atom 109355 need remove atom 109370 need remove atom 109374 need remove atom 109381 need remove atom 109382 need remove atom 109390 need remove atom 109391 need remove atom 109406 need remove atom 109410 need remove atom 109417 need remove atom 109418 need remove atom 109426 need remove atom 109427 need remove atom 109442 need remove atom 109446 need remove atom 109453 need remove atom 109454 need remove atom 109462 need remove atom 109463 need remove atom 109478 need remove atom 109482 need remove atom 109489 need remove atom 109490 need remove atom 109498 need remove atom 109499 need remove atom 109514 need remove atom 109518 need remove atom 109525 need remove atom 109526 need remove atom 109534 need remove atom 109535 need remove atom 109550 need remove atom 109554 need remove atom 109561 need remove atom 109562 need remove atom 109570 need remove atom 109571 need remove atom 109586 need remove atom 109590 need remove atom 109597 need remove atom 109598 need remove atom 109606 need remove atom 109607 need remove atom 109622 need remove atom 109626 need remove atom 109633 need remove atom 109634 need remove atom 109642 need remove atom 109643 need remove atom 109658 need remove atom 109662 need remove atom 109669 need remove atom 109670 need remove atom 109678 need remove atom 109679 need remove atom 109694 need remove atom 109698 need remove atom 109705 need remove atom 109706 need remove atom 109714 need remove atom 109715 need remove atom 109730 need remove atom 109734 need remove atom 109741 need remove atom 109742 need remove atom 109750 need remove atom 109751 need remove atom 109766 need remove atom 109770 need remove atom 109777 need remove atom 109778 need remove atom 109786 need remove atom 109787 need remove atom 109802 need remove atom 109806 need remove atom 109813 need remove atom 109814 need remove atom 109822 need remove atom 109823 need remove atom 109838 need remove atom 109842 need remove atom 109849 need remove atom 109850 need remove atom 109858 need remove atom 109859 need remove atom 109874 need remove atom 109878 need remove atom 109885 need remove atom 109886 need remove atom 109894 need remove atom 109895 need remove atom 109910 need remove atom 109914 need remove atom 109921 need remove atom 109922 need remove atom 109930 need remove atom 109931 need remove atom 109946 need remove atom 109950 need remove atom 109957 need remove atom 109958 need remove atom 109966 need remove atom 109967 need remove atom 109982 need remove atom 109986 need remove atom 109993 need remove atom 109994 need remove atom 110002 need remove atom 110003 need remove atom 110018 need remove atom 110022 need remove atom 110029 need remove atom 110030 need remove atom 110038 need remove atom 110039 need remove atom 110054 need remove atom 110058 need remove atom 110065 need remove atom 110066 need remove atom 110074 need remove atom 110075 need remove atom 110090 need remove atom 110094 need remove atom 110101 need remove atom 110102 need remove atom 110110 need remove atom 110111 need remove atom 110126 need remove atom 110130 need remove atom 110137 need remove atom 110138 need remove atom 110146 need remove atom 110147 need remove atom 110162 need remove atom 110166 need remove atom 110173 need remove atom 110174 need remove atom 110182 need remove atom 110183 need remove atom 110198 need remove atom 110202 need remove atom 110209 need remove atom 110210 need remove atom 110218 need remove atom 110219 need remove atom 110234 need remove atom 110238 need remove atom 110245 need remove atom 110246 need remove atom 110254 need remove atom 110255 need remove atom 110270 need remove atom 110274 need remove atom 110281 need remove atom 110282 need remove atom 110290 need remove atom 110291 need remove atom 110306 need remove atom 110310 need remove atom 110317 need remove atom 110318 need remove atom 110326 need remove atom 110327 need remove atom 110342 need remove atom 110346 need remove atom 110353 need remove atom 110354 need remove atom 110362 need remove atom 110363 need remove atom 110378 need remove atom 110382 need remove atom 110389 need remove atom 110390 need remove atom 110398 need remove atom 110399 need remove atom 110414 need remove atom 110418 need remove atom 110425 need remove atom 110426 need remove atom 110434 need remove atom 110435 need remove atom 110450 need remove atom 110454 need remove atom 110461 need remove atom 110462 need remove atom 110470 need remove atom 110471 need remove atom 110486 need remove atom 110490 need remove atom 110497 need remove atom 110498 need remove atom 110506 need remove atom 110507 need remove atom 110522 need remove atom 110526 need remove atom 110533 need remove atom 110534 need remove atom 110542 need remove atom 110543 need remove atom 110558 need remove atom 110562 need remove atom 110569 need remove atom 110570 need remove atom 110578 need remove atom 110579 need remove atom 110594 need remove atom 110598 need remove atom 110605 need remove atom 110606 need remove atom 110614 need remove atom 110615 need remove atom 110630 need remove atom 110634 need remove atom 110641 need remove atom 110642 need remove atom 110650 need remove atom 110651 need remove atom 110666 need remove atom 110670 need remove atom 110677 need remove atom 110678 need remove atom 110686 need remove atom 110687 need remove atom 110702 need remove atom 110706 need remove atom 110713 need remove atom 110714 need remove atom 110722 need remove atom 110723 need remove atom 110738 need remove atom 110742 need remove atom 110749 need remove atom 110750 need remove atom 110758 need remove atom 110759 need remove atom 110774 need remove atom 110778 need remove atom 110785 need remove atom 110786 need remove atom 110794 need remove atom 110795 need remove atom 110810 need remove atom 110814 need remove atom 110821 need remove atom 110822 need remove atom 110830 need remove atom 110831 need remove atom 110846 need remove atom 110850 need remove atom 110857 need remove atom 110858 need remove atom 110866 need remove atom 110867 need remove atom 110882 need remove atom 110886 need remove atom 110893 need remove atom 110894 need remove atom 110902 need remove atom 110903 need remove atom 110918 need remove atom 110922 need remove atom 110929 need remove atom 110930 need remove atom 110938 need remove atom 110939 need remove atom 110954 need remove atom 110958 need remove atom 110965 need remove atom 110966 need remove atom 110974 need remove atom 110975 need remove atom 110990 need remove atom 110994 need remove atom 111001 need remove atom 111002 need remove atom 111010 need remove atom 111011 need remove atom 111026 need remove atom 111030 need remove atom 111037 need remove atom 111038 need remove atom 111046 need 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 111298 need remove atom 111299 need remove atom 111314 need remove atom 111318 need remove atom 111325 need remove atom 111326 need remove atom 111334 need remove atom 111335 need remove atom 111350 need remove atom 111354 need remove atom 111361 need remove atom 111362 need remove atom 111370 need remove atom 111371 need remove atom 111386 need remove atom 111390 need remove atom 111397 need remove atom 111398 need remove atom 111406 need remove atom 111407 need remove atom 111422 need remove atom 111426 need remove atom 111433 need remove atom 111434 need remove atom 111442 need remove atom 111443 need remove atom 111458 need remove atom 111462 need remove atom 111469 need remove atom 111470 need remove atom 111478 need remove atom 111479 need remove atom 111494 need remove atom 111498 need remove atom 111505 need remove atom 111506 need remove atom 111514 need remove atom 111515 need remove atom 111530 need remove atom 111534 need remove atom 111541 need remove atom 111542 need 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= 4.4927760011e-01 1.4157974417e-01 2.4286164018e-01 dub= -4.7112626873e-01 1.4158275498e-01 -2.4717734875e-01 duc= 4.4927889184e-01 -1.4336893968e-01 2.4286242112e-01 [I] overall tilt ux= -9.2040386885e-01 3.0108120602e-06 -4.9003898893e-01 uy= 1.2917271972e-06 -2.8494868385e-01 7.8094473147e-07 [I] storedr[0]= -1.0923688446e-02 -8.9309235076e-04 -2.1574638140e-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 17:34:30 2023 CPU time spent: 18.229095 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 17:41:14 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=2.131503e+02 pxpb=0.000000e+00 pypb=3.197254e+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 132526 need remove atom 132534 need remove atom 132542 need remove atom 132543 need remove atom 132548 need remove atom 132549 need remove atom 132562 need remove atom 132570 need remove atom 132578 need remove atom 132579 need remove atom 132584 need remove atom 132585 need remove atom 132598 need remove atom 132606 need remove atom 132614 need remove atom 132615 need remove atom 132620 need remove atom 132621 need remove atom 132634 need remove atom 132642 need remove atom 132650 need remove atom 132651 need remove atom 132656 need remove atom 132657 need remove atom 132670 need remove atom 132678 need remove atom 132686 need remove atom 132687 need remove atom 132692 need remove atom 132693 need remove atom 132706 need remove atom 132714 need remove atom 132722 need remove atom 132723 need remove atom 132728 need remove atom 132729 need remove atom 132742 need remove atom 132750 need remove atom 132758 need remove atom 132759 need remove atom 132764 need remove atom 132765 need 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 133017 need remove atom 133030 need remove atom 133038 need remove atom 133046 need remove atom 133047 need remove atom 133052 need remove atom 133053 need remove atom 133066 need remove atom 133074 need remove atom 133082 need remove atom 133083 need remove atom 133088 need remove atom 133089 need remove atom 133102 need remove atom 133110 need remove atom 133118 need remove atom 133119 need remove atom 133124 need remove atom 133125 need remove atom 133138 need remove atom 133146 need remove atom 133154 need remove atom 133155 need remove atom 133160 need remove atom 133161 need remove atom 133174 need remove atom 133182 need remove atom 133190 need remove atom 133191 need remove atom 133196 need remove atom 133197 need remove atom 133210 need remove atom 133218 need remove atom 133226 need remove atom 133227 need remove atom 133232 need remove atom 133233 need remove atom 133246 need remove atom 133254 need remove atom 133262 need remove atom 133263 need remove atom 133268 need 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 134019 need remove atom 134024 need remove atom 134025 need remove atom 134038 need remove atom 134046 need remove atom 134054 need remove atom 134055 need remove atom 134060 need remove atom 134061 need remove atom 134074 need remove atom 134082 need remove atom 134090 need remove atom 134091 need remove atom 134096 need remove atom 134097 need remove atom 134110 need remove atom 134118 need remove atom 134126 need remove atom 134127 need remove atom 134132 need remove atom 134133 need remove atom 134146 need remove atom 134154 need remove atom 134162 need remove atom 134163 need remove atom 134168 need remove atom 134169 need remove atom 134182 need remove atom 134190 need remove atom 134198 need remove atom 134199 need remove atom 134204 need remove atom 134205 need remove atom 134218 need remove atom 134226 need remove atom 134234 need remove atom 134235 need remove atom 134240 need remove atom 134241 need remove atom 134254 need remove atom 134262 need remove atom 134270 need 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 135514 need remove atom 135522 need remove atom 135530 need remove atom 135531 need remove atom 135536 need remove atom 135537 need remove atom 135550 need remove atom 135558 need remove atom 135566 need remove atom 135567 need remove atom 135572 need remove atom 135573 need remove atom 135586 need remove atom 135594 need remove atom 135602 need remove atom 135603 need remove atom 135608 need remove atom 135609 need remove atom 135622 need remove atom 135630 need remove atom 135638 need remove atom 135639 need remove atom 135644 need remove atom 135645 need remove atom 135658 need remove atom 135666 need remove atom 135674 need remove atom 135675 need remove atom 135680 need remove atom 135681 need remove atom 135694 need remove atom 135702 need remove atom 135710 need remove atom 135711 need remove atom 135716 need remove atom 135717 need remove atom 135730 need remove atom 135738 need remove atom 135746 need remove atom 135747 need remove atom 135752 need remove atom 135753 need 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 136005 need remove atom 136018 need remove atom 136026 need remove atom 136034 need remove atom 136035 need remove atom 136040 need remove atom 136041 need remove atom 136054 need remove atom 136062 need remove atom 136070 need remove atom 136071 need remove atom 136076 need remove atom 136077 need remove atom 136090 need remove atom 136098 need remove atom 136106 need remove atom 136107 need remove atom 136112 need remove atom 136113 need remove atom 136126 need remove atom 136134 need remove atom 136142 need remove atom 136143 need remove atom 136148 need remove atom 136149 need remove atom 136162 need remove atom 136170 need remove atom 136178 need remove atom 136179 need remove atom 136184 need remove atom 136185 need remove atom 136198 need remove atom 136206 need remove atom 136214 need remove atom 136215 need remove atom 136220 need remove atom 136221 need remove atom 136234 need remove atom 136242 need remove atom 136250 need remove atom 136251 need remove atom 136256 need remove atom 136257 need remove atom 136270 need remove atom 136278 need remove atom 136286 need remove atom 136287 need remove atom 136292 need remove atom 136293 need remove atom 136306 need remove atom 136314 need remove atom 136322 need remove atom 136323 need remove atom 136328 need remove atom 136329 need remove atom 136342 need remove atom 136350 need remove atom 136358 need remove atom 136359 need remove atom 136364 need remove atom 136365 need remove atom 136378 need remove atom 136386 need remove atom 136394 need remove atom 136395 need remove atom 136400 need remove atom 136401 need remove atom 136414 need remove atom 136422 need remove atom 136430 need remove atom 136431 need remove atom 136436 need remove atom 136437 need remove atom 136450 need remove atom 136458 need remove atom 136466 need remove atom 136467 need remove atom 136472 need remove atom 136473 need remove atom 136486 need remove atom 136494 need remove atom 136502 need remove atom 136503 need remove atom 136508 need remove atom 136509 need remove atom 136522 need remove atom 136530 need remove atom 136538 need remove atom 136539 need remove atom 136544 need remove atom 136545 need remove atom 136558 need remove atom 136566 need remove atom 136574 need remove atom 136575 need remove atom 136580 need remove atom 136581 need remove atom 136594 need remove atom 136602 need remove atom 136610 need remove atom 136611 need remove atom 136616 need remove atom 136617 need remove atom 136630 need remove atom 136638 need remove atom 136646 need remove atom 136647 need remove atom 136652 need remove atom 136653 need remove atom 136666 need remove atom 136674 need remove atom 136682 need remove atom 136683 need remove atom 136688 need remove atom 136689 need remove atom 136702 need remove atom 136710 need remove atom 136718 need remove atom 136719 need remove atom 136724 need remove atom 136725 need remove atom 136738 need remove atom 136746 need remove atom 136754 need remove atom 136755 need remove atom 136760 need remove atom 136761 need remove atom 136774 need remove atom 136782 need remove atom 136790 need remove atom 136791 need remove atom 136796 need remove atom 136797 need remove atom 136810 need remove atom 136818 need remove atom 136826 need remove atom 136827 need remove atom 136832 need remove atom 136833 need remove atom 136846 need remove atom 136854 need remove atom 136862 need remove atom 136863 need remove atom 136868 need remove atom 136869 need remove atom 136882 need remove atom 136890 need remove atom 136898 need remove atom 136899 need remove atom 136904 need remove atom 136905 need remove atom 136918 need remove atom 136926 need remove atom 136934 need remove atom 136935 need remove atom 136940 need remove atom 136941 need remove atom 136954 need remove atom 136962 need remove atom 136970 need remove atom 136971 need remove atom 136976 need remove atom 136977 need remove atom 136990 need remove atom 136998 need remove atom 137006 need remove atom 137007 need remove atom 137012 need remove atom 137013 need remove atom 137026 need remove atom 137034 need remove atom 137042 need remove atom 137043 need remove atom 137048 need remove atom 137049 need remove atom 137062 need remove atom 137070 need remove atom 137078 need remove atom 137079 need remove atom 137084 need remove atom 137085 need remove atom 137098 need remove atom 137106 need remove atom 137114 need remove atom 137115 need remove atom 137120 need remove atom 137121 need remove atom 137134 need remove atom 137142 need remove atom 137150 need remove atom 137151 need remove atom 137156 need remove atom 137157 need remove atom 137170 need remove atom 137178 need remove atom 137186 need remove atom 137187 need remove atom 137192 need remove atom 137193 need remove atom 137206 need remove atom 137214 need remove atom 137222 need remove atom 137223 need remove atom 137228 need remove atom 137229 need remove atom 137242 need remove atom 137250 need remove atom 137258 need remove atom 137259 need remove atom 137264 need remove atom 137265 need remove atom 137278 need remove atom 137286 need remove atom 137294 need remove atom 137295 need remove atom 137300 need remove atom 137301 need remove atom 137314 need remove atom 137322 need remove atom 137330 need remove atom 137331 need remove atom 137336 need remove atom 137337 need remove atom 137350 need remove atom 137358 need remove atom 137366 need remove atom 137367 need remove atom 137372 need remove atom 137373 need remove atom 137386 need remove atom 137394 need remove atom 137402 need remove atom 137403 need remove atom 137408 need remove atom 137409 need remove atom 137422 need remove atom 137430 need remove atom 137438 need remove atom 137439 need remove atom 137444 need remove atom 137445 need remove atom 137458 need remove atom 137466 need remove atom 137474 need remove atom 137475 need remove atom 137480 need remove atom 137481 need remove atom 137494 need remove atom 137502 need remove atom 137510 need remove atom 137511 need remove atom 137516 need remove atom 137517 need remove atom 137530 need remove atom 137538 need remove atom 137546 need remove atom 137547 need remove atom 137552 need remove atom 137553 need remove atom 137566 need remove atom 137574 need remove atom 137582 need remove atom 137583 need remove atom 137588 need remove atom 137589 need remove atom 137602 need remove atom 137610 need remove atom 137618 need remove atom 137619 need remove atom 137624 need remove atom 137625 need remove atom 137638 need remove atom 137646 need remove atom 137654 need remove atom 137655 need remove atom 137660 need remove atom 137661 need remove atom 137674 need remove atom 137682 need remove atom 137690 need remove atom 137691 need remove atom 137696 need remove atom 137697 need remove atom 137710 need remove atom 137718 need remove atom 137726 need remove atom 137727 need remove atom 137732 need remove atom 137733 need remove atom 137746 need remove atom 137754 need remove atom 137762 need remove atom 137763 need remove atom 137768 need remove atom 137769 need remove atom 137782 need remove atom 137790 need remove atom 137798 need remove atom 137799 need remove atom 137804 need remove atom 137805 need remove atom 137818 need remove atom 137826 need remove atom 137834 need remove atom 137835 need remove atom 137840 need remove atom 137841 need remove atom 137854 need remove atom 137862 need remove atom 137870 need remove atom 137871 need remove atom 137876 need remove atom 137877 need remove atom 137890 need remove atom 137898 need remove atom 137906 need remove atom 137907 need remove atom 137912 need remove atom 137913 need remove atom 137926 need remove atom 137934 need remove atom 137942 need remove atom 137943 need remove atom 137948 need remove atom 137949 need remove atom 137962 need remove atom 137970 need remove atom 137978 need remove atom 137979 need remove atom 137984 need remove atom 137985 need remove atom 137998 need remove atom 138006 need remove atom 138014 need remove atom 138015 need remove atom 138020 need remove atom 138021 need remove atom 138034 need remove atom 138042 need remove atom 138050 need remove atom 138051 need remove atom 138056 need remove atom 138057 need remove atom 138070 need remove atom 138078 need remove atom 138086 need remove atom 138087 need remove atom 138092 need remove atom 138093 need remove atom 138106 need remove atom 138114 need remove atom 138122 need remove atom 138123 need remove atom 138128 need remove atom 138129 need remove atom 138142 need remove atom 138150 need remove atom 138158 need remove atom 138159 need remove atom 138164 need remove atom 138165 need remove atom 138178 need remove atom 138186 need remove atom 138194 need remove atom 138195 need remove atom 138200 need remove atom 138201 need remove atom 138214 need remove atom 138222 need remove atom 138230 need remove atom 138231 need remove atom 138236 need remove atom 138237 need remove atom 138250 need remove atom 138258 need remove atom 138266 need remove atom 138267 need remove atom 138272 need remove atom 138273 need remove atom 138286 need remove atom 138294 need remove atom 138302 need remove atom 138303 need remove atom 138308 need remove atom 138309 need remove atom 138322 need remove atom 138330 need remove atom 138338 need remove atom 138339 need remove atom 138344 need remove atom 138345 need remove atom 138358 need remove atom 138366 need remove atom 138374 need remove atom 138375 need remove atom 138380 need remove atom 138381 need remove atom 138394 need remove atom 138402 need remove atom 138410 need remove atom 138411 need remove atom 138416 need remove atom 138417 need remove atom 138430 need remove atom 138438 need remove atom 138446 need remove atom 138447 need remove atom 138452 need remove atom 138453 need remove atom 138466 need remove atom 138474 need remove atom 138482 need remove atom 138483 need remove atom 138488 need remove atom 138489 need remove atom 138502 need remove atom 138510 need remove atom 138518 need remove atom 138519 need remove atom 138524 need remove atom 138525 need remove atom 138538 need remove atom 138546 need remove atom 138554 need remove atom 138555 need remove atom 138560 need remove atom 138561 need remove atom 138574 need remove atom 138582 need remove atom 138590 need remove atom 138591 need remove atom 138596 need remove atom 138597 need remove atom 138610 need remove atom 138618 need remove atom 138626 need remove atom 138627 need remove atom 138632 need remove atom 138633 need remove atom 138646 need remove atom 138654 need remove atom 138662 need remove atom 138663 need remove atom 138668 need remove atom 138669 need remove atom 138682 need remove atom 138690 need remove atom 138698 need remove atom 138699 need remove atom 138704 need remove atom 138705 need remove atom 138718 need remove atom 138726 need remove atom 138734 need remove atom 138735 need remove atom 138740 need remove atom 138741 need remove atom 138754 need remove atom 138762 need remove atom 138770 need remove atom 138771 need remove atom 138776 need remove atom 138777 need remove atom 138790 need remove atom 138798 need remove atom 138806 need remove atom 138807 need remove atom 138812 need remove atom 138813 need remove atom 138826 need remove atom 138834 need remove atom 138842 need remove atom 138843 need remove atom 138848 need remove atom 138849 need remove atom 138862 need remove atom 138870 need remove atom 138878 need remove atom 138879 need remove atom 138884 need remove atom 138885 need remove atom 138898 need remove atom 138906 need remove atom 138914 need remove atom 138915 need remove atom 138920 need remove atom 138921 need remove atom 138934 need remove atom 138942 need remove atom 138950 need remove atom 138951 need remove atom 138956 need remove atom 138957 need remove atom 138970 need remove atom 138978 need remove atom 138986 need remove atom 138987 need remove atom 138992 need remove atom 138993 need remove atom 139006 need remove atom 139014 need remove atom 139022 need remove atom 139023 need remove atom 139028 need remove atom 139029 need remove atom 139042 need remove atom 139050 need remove atom 139058 need remove atom 139059 need remove atom 139064 need remove atom 139065 need remove atom 139078 need remove atom 139086 need remove atom 139094 need remove atom 139095 need remove atom 139100 need remove atom 139101 need remove atom 139114 need remove atom 139122 need remove atom 139130 need remove atom 139131 need remove atom 139136 need remove atom 139137 need remove atom 139150 need remove atom 139158 need remove atom 139166 need remove atom 139167 need remove atom 139172 need remove atom 139173 need remove atom 139186 need remove atom 139194 need remove atom 139202 need remove atom 139203 need remove atom 139208 need remove atom 139209 need remove atom 139222 need remove atom 139230 need remove atom 139238 need remove atom 139239 need remove atom 139244 need remove atom 139245 need remove atom 139258 need remove atom 139266 need remove atom 139274 need remove atom 139275 need remove atom 139280 need remove atom 139281 need remove atom 139294 need remove atom 139302 need remove atom 139310 need remove atom 139311 need remove atom 139316 need remove atom 139317 need remove atom 139330 need remove atom 139338 need remove atom 139346 need remove atom 139347 need remove atom 139352 need remove atom 139353 need remove atom 139366 need remove atom 139374 need remove atom 139382 need remove atom 139383 need remove atom 139388 need remove atom 139389 need remove atom 139402 need remove atom 139410 need remove atom 139418 need remove atom 139419 need remove atom 139424 need remove atom 139425 need remove atom 139438 need remove atom 139446 need remove atom 139454 need remove atom 139455 need remove atom 139460 need remove atom 139461 need remove atom 139474 need remove atom 139482 need remove atom 139490 need remove atom 139491 need remove atom 139496 need remove atom 139497 need remove atom 139510 need remove atom 139518 need remove atom 139526 need remove atom 139527 need remove atom 139532 need remove atom 139533 need remove atom 139546 need remove atom 139554 need remove atom 139562 need remove atom 139563 need remove atom 139568 need remove atom 139569 need remove atom 139582 need remove atom 139590 need remove atom 139598 need remove atom 139599 need remove atom 139604 need remove atom 139605 need remove atom 139618 need remove atom 139626 need remove atom 139634 need remove atom 139635 need remove atom 139640 need remove atom 139641 need remove atom 139654 need remove atom 139662 need remove atom 139670 need remove atom 139671 need remove atom 139676 need remove atom 139677 need remove atom 139690 need remove atom 139698 need remove atom 139706 need remove atom 139707 need remove atom 139712 need remove atom 139713 need remove atom 139726 need remove atom 139734 need remove atom 139742 need remove atom 139743 need remove atom 139748 need remove atom 139749 need remove atom 139762 need remove atom 139770 need remove atom 139778 need remove atom 139779 need remove atom 139784 need remove atom 139785 need remove atom 139798 need remove atom 139806 need remove atom 139814 need remove atom 139815 need remove atom 139820 need remove atom 139821 need remove atom 139834 need remove atom 139842 need remove atom 139850 need remove atom 139851 need remove atom 139856 need remove atom 139857 need remove atom 139870 need remove atom 139878 need remove atom 139886 need remove atom 139887 need remove atom 139892 need remove atom 139893 need remove atom 139906 need remove atom 139914 need remove atom 139922 need remove atom 139923 need remove atom 139928 need remove atom 139929 need remove atom 139942 need remove atom 139950 need remove atom 139958 need remove atom 139959 need remove atom 139964 need remove atom 139965 need remove atom 139978 need remove atom 139986 need remove atom 139994 need remove atom 139995 need remove atom 140000 need remove atom 140001 need remove atom 140014 need remove atom 140022 need remove atom 140030 need remove atom 140031 need remove atom 140036 need remove atom 140037 need remove atom 140050 need remove atom 140058 need remove atom 140066 need remove atom 140067 need remove atom 140072 need remove atom 140073 need remove atom 140086 need remove atom 140094 need remove atom 140102 need remove atom 140103 need remove atom 140108 need remove atom 140109 need remove atom 140122 need remove atom 140130 need remove atom 140138 need remove atom 140139 need remove atom 140144 need remove atom 140145 need remove atom 140158 need remove atom 140166 need remove atom 140174 need remove atom 140175 need remove atom 140180 need remove atom 140181 need remove atom 140194 need remove atom 140202 need remove atom 140210 need remove atom 140211 need remove atom 140216 need remove atom 140217 need remove atom 140230 need remove atom 140238 need remove atom 140246 need remove atom 140247 need remove atom 140252 need remove atom 140253 need remove atom 140266 need remove atom 140274 need remove atom 140282 need remove atom 140283 need remove atom 140288 need remove atom 140289 need remove atom 140302 need remove atom 140310 need remove atom 140318 need remove atom 140319 need remove atom 140324 need remove atom 140325 need remove atom 140338 need remove atom 140346 need remove atom 140354 need remove atom 140355 need remove atom 140360 need remove atom 140361 need remove atom 140374 need remove atom 140382 need remove atom 140390 need remove atom 140391 need remove atom 140396 need remove atom 140397 need remove atom 140410 need remove atom 140418 need remove atom 140426 need remove atom 140427 need remove atom 140432 need remove atom 140433 need remove atom 140446 need remove atom 140454 need remove atom 140462 need remove atom 140463 need remove atom 140468 need remove atom 140469 need remove atom 140482 need remove atom 140490 need remove atom 140498 need remove atom 140499 need remove atom 140504 need remove atom 140505 need remove atom 140518 need remove atom 140526 need remove atom 140534 need remove atom 140535 need remove atom 140540 need remove atom 140541 need remove atom 140554 need remove atom 140562 need remove atom 140570 need remove atom 140571 need remove atom 140576 need remove atom 140577 need remove atom 140590 need remove atom 140598 need remove atom 140606 need remove atom 140607 need remove atom 140612 need remove atom 140613 need remove atom 140634 need remove atom 140648 need remove atom 140649 need remove atom 140670 need remove atom 140684 need remove atom 140685 need remove atom 140706 need remove atom 140720 need remove atom 140721 need remove atom 140742 need remove atom 140756 need remove atom 140757 need remove atom 140778 need remove atom 140792 need remove atom 140793 need remove atom 140814 need remove atom 140828 need remove atom 140829 need remove atom 140850 need remove atom 140864 need remove atom 140865 [I] need removenum=1512 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.5012743755e-01 1.4129126058e-01 2.4366212395e-01 dub= -4.7206795726e-01 1.4129437518e-01 -2.4809681064e-01 duc= 4.5012872180e-01 -1.4310137360e-01 2.4366290627e-01 [I] overall tilt ux= -9.2219539481e-01 3.1146023518e-06 -4.9175893459e-01 uy= 1.2842578989e-06 -2.8439263418e-01 7.8232780984e-07 [I] storedr[0]= -1.0969617729e-02 -9.0349920921e-04 -2.2169521830e-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 17:41:40 2023 CPU time spent: 24.662764 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 17:52:52 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=2.264722e+02 pxpb=0.000000e+00 pypb=3.374879e+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 remove atom 158478 need remove atom 158485 need remove atom 158486 need remove atom 158494 need remove atom 158495 need remove atom 158510 need remove atom 158514 need remove atom 158521 need remove atom 158522 need remove atom 158530 need remove atom 158531 need remove atom 158546 need remove atom 158550 need remove atom 158557 need remove atom 158558 need remove atom 158566 need remove atom 158567 need remove atom 158582 need remove atom 158586 need remove atom 158593 need remove atom 158594 need remove atom 158602 need remove atom 158603 need remove atom 158618 need remove atom 158622 need remove atom 158629 need remove atom 158630 need remove atom 158638 need remove atom 158639 need remove atom 158654 need remove atom 158658 need remove atom 158665 need remove atom 158666 need remove atom 158674 need remove atom 158675 need remove atom 158690 need remove atom 158694 need remove atom 158701 need remove atom 158702 need remove atom 158710 need remove atom 158711 need remove atom 158726 need remove atom 158730 need remove atom 158737 need remove atom 158738 need remove atom 158746 need remove atom 158747 need remove atom 158762 need remove atom 158766 need remove atom 158773 need remove atom 158774 need remove atom 158782 need remove atom 158783 need remove atom 158798 need remove atom 158802 need remove atom 158809 need remove atom 158810 need remove atom 158818 need remove atom 158819 need remove atom 158834 need remove atom 158838 need remove atom 158845 need remove atom 158846 need remove atom 158854 need remove atom 158855 need remove atom 158870 need remove atom 158874 need remove atom 158881 need remove atom 158882 need remove atom 158890 need remove atom 158891 need remove atom 158906 need remove atom 158910 need remove atom 158917 need remove atom 158918 need remove atom 158926 need remove atom 158927 need remove atom 158942 need remove atom 158946 need remove atom 158953 need remove atom 158954 need remove atom 158962 need remove atom 158963 need remove atom 158978 need remove atom 158982 need remove atom 158989 need remove atom 158990 need remove atom 158998 need remove atom 158999 need remove atom 159014 need remove atom 159018 need remove atom 159025 need remove atom 159026 need remove atom 159034 need remove atom 159035 need remove atom 159050 need remove atom 159054 need remove atom 159061 need remove atom 159062 need remove atom 159070 need remove atom 159071 need remove atom 159086 need remove atom 159090 need remove atom 159097 need remove atom 159098 need remove atom 159106 need remove atom 159107 need remove atom 159122 need remove atom 159126 need remove atom 159133 need remove atom 159134 need remove atom 159142 need remove atom 159143 need remove atom 159158 need remove atom 159162 need remove atom 159169 need remove atom 159170 need remove atom 159178 need remove atom 159179 need remove atom 159194 need remove atom 159198 need remove atom 159205 need remove atom 159206 need remove atom 159214 need remove atom 159215 need remove atom 159230 need remove atom 159234 need remove atom 159241 need remove atom 159242 need remove atom 159250 need remove atom 159251 need remove atom 159266 need remove atom 159270 need remove atom 159277 need remove atom 159278 need remove atom 159286 need remove atom 159287 need remove atom 159302 need remove atom 159306 need remove atom 159313 need remove atom 159314 need remove atom 159322 need remove atom 159323 need remove atom 159338 need remove atom 159342 need remove atom 159349 need remove atom 159350 need remove atom 159358 need remove atom 159359 need remove atom 159374 need remove atom 159378 need remove atom 159385 need remove atom 159386 need remove atom 159394 need remove atom 159395 need remove atom 159410 need remove atom 159414 need remove atom 159421 need remove atom 159422 need remove atom 159430 need remove atom 159431 need remove atom 159446 need remove atom 159450 need remove atom 159457 need remove atom 159458 need remove atom 159466 need remove atom 159467 need remove atom 159482 need remove atom 159486 need remove atom 159493 need remove atom 159494 need remove atom 159502 need remove atom 159503 need remove atom 159518 need remove atom 159522 need remove atom 159529 need remove atom 159530 need remove atom 159538 need remove atom 159539 need remove atom 159554 need remove atom 159558 need remove atom 159565 need remove atom 159566 need remove atom 159574 need remove atom 159575 need remove atom 159590 need remove atom 159594 need remove atom 159601 need remove atom 159602 need remove atom 159610 need remove atom 159611 need remove atom 159626 need remove atom 159630 need remove atom 159637 need remove atom 159638 need remove atom 159646 need remove atom 159647 need remove atom 159662 need remove atom 159666 need remove atom 159673 need remove atom 159674 need remove atom 159682 need remove atom 159683 need remove atom 159698 need remove atom 159702 need remove atom 159709 need remove atom 159710 need remove atom 159718 need remove atom 159719 need remove atom 159734 need remove atom 159738 need remove atom 159745 need remove atom 159746 need remove atom 159754 need remove atom 159755 need remove atom 159770 need remove atom 159774 need remove atom 159781 need remove atom 159782 need remove atom 159790 need remove atom 159791 need remove atom 159806 need remove atom 159810 need remove atom 159817 need remove atom 159818 need remove atom 159826 need remove atom 159827 need remove atom 159842 need remove atom 159846 need remove atom 159853 need remove atom 159854 need remove atom 159862 need remove atom 159863 need remove atom 159878 need remove atom 159882 need remove atom 159889 need remove atom 159890 need remove atom 159898 need remove atom 159899 need remove atom 159914 need remove atom 159918 need remove atom 159925 need remove atom 159926 need remove atom 159934 need remove atom 159935 need remove atom 159950 need remove atom 159954 need remove atom 159961 need remove atom 159962 need remove atom 159970 need remove atom 159971 need remove atom 159986 need remove atom 159990 need remove atom 159997 need remove atom 159998 need remove atom 160006 need remove atom 160007 need remove atom 160022 need remove atom 160026 need remove atom 160033 need remove atom 160034 need remove atom 160042 need remove atom 160043 need remove atom 160058 need remove atom 160062 need remove atom 160069 need remove atom 160070 need remove atom 160078 need remove atom 160079 need remove atom 160094 need remove atom 160098 need remove atom 160105 need remove atom 160106 need remove atom 160114 need remove atom 160115 need remove atom 160130 need remove atom 160134 need remove atom 160141 need remove atom 160142 need remove atom 160150 need remove atom 160151 need remove atom 160166 need remove atom 160170 need remove atom 160177 need remove atom 160178 need remove atom 160186 need remove atom 160187 need remove atom 160202 need remove atom 160206 need remove atom 160213 need remove atom 160214 need remove atom 160222 need remove atom 160223 need remove atom 160238 need remove atom 160242 need remove atom 160249 need remove atom 160250 need remove atom 160258 need remove atom 160259 need remove atom 160274 need remove atom 160278 need remove atom 160285 need remove atom 160286 need remove atom 160294 need remove atom 160295 need remove atom 160310 need remove atom 160314 need remove atom 160321 need remove atom 160322 need remove atom 160330 need remove atom 160331 need remove atom 160346 need remove atom 160350 need remove atom 160357 need remove atom 160358 need remove atom 160366 need remove atom 160367 need remove atom 160382 need remove atom 160386 need remove atom 160393 need remove atom 160394 need remove atom 160402 need remove atom 160403 need remove atom 160418 need remove atom 160422 need remove atom 160429 need remove atom 160430 need remove atom 160438 need remove atom 160439 need remove atom 160454 need remove atom 160458 need remove atom 160465 need remove atom 160466 need remove atom 160474 need remove atom 160475 need remove atom 160490 need remove atom 160494 need remove atom 160501 need remove atom 160502 need remove atom 160510 need remove atom 160511 need remove atom 160526 need remove atom 160530 need remove atom 160537 need remove atom 160538 need remove atom 160546 need remove atom 160547 need remove atom 160562 need remove atom 160566 need remove atom 160573 need remove atom 160574 need remove atom 160582 need remove atom 160583 need remove atom 160598 need remove atom 160602 need remove atom 160609 need remove atom 160610 need remove atom 160618 need remove atom 160619 need remove atom 160634 need remove atom 160638 need remove atom 160645 need remove atom 160646 need remove atom 160654 need remove atom 160655 need remove atom 160670 need remove atom 160674 need remove atom 160681 need remove atom 160682 need remove atom 160690 need remove atom 160691 need remove atom 160706 need remove atom 160710 need remove atom 160717 need remove atom 160718 need remove atom 160726 need remove atom 160727 need remove atom 160742 need remove atom 160746 need remove atom 160753 need remove atom 160754 need remove atom 160762 need remove atom 160763 need remove atom 160778 need remove atom 160782 need remove atom 160789 need remove atom 160790 need remove atom 160798 need remove atom 160799 need remove atom 160814 need remove atom 160818 need remove atom 160825 need remove atom 160826 need remove atom 160834 need remove atom 160835 need remove atom 160850 need remove atom 160854 need remove atom 160861 need remove atom 160862 need remove atom 160870 need remove atom 160871 need remove atom 160886 need remove atom 160890 need remove atom 160897 need remove atom 160898 need remove atom 160906 need remove atom 160907 need remove atom 160922 need remove atom 160926 need remove atom 160933 need remove atom 160934 need remove atom 160942 need remove atom 160943 need remove atom 160958 need remove atom 160962 need remove atom 160969 need remove atom 160970 need remove atom 160978 need remove atom 160979 need remove atom 160994 need remove atom 160998 need remove atom 161005 need remove atom 161006 need remove atom 161014 need remove atom 161015 need remove atom 161030 need remove atom 161034 need remove atom 161041 need remove atom 161042 need remove atom 161050 need remove atom 161051 need remove atom 161066 need remove atom 161070 need remove atom 161077 need remove atom 161078 need remove atom 161086 need remove atom 161087 need remove atom 161102 need remove atom 161106 need remove atom 161113 need remove atom 161114 need remove atom 161122 need remove atom 161123 need remove atom 161138 need remove atom 161142 need remove atom 161149 need remove atom 161150 need remove atom 161158 need remove atom 161159 need remove atom 161174 need remove atom 161178 need remove atom 161185 need remove atom 161186 need remove atom 161194 need remove atom 161195 need remove atom 161210 need remove atom 161214 need remove atom 161221 need remove atom 161222 need remove atom 161230 need remove atom 161231 need remove atom 161246 need remove atom 161250 need remove atom 161257 need remove atom 161258 need remove atom 161266 need remove atom 161267 need remove atom 161282 need remove atom 161286 need remove atom 161293 need remove atom 161294 need remove atom 161302 need remove atom 161303 need remove atom 161318 need remove atom 161322 need remove atom 161329 need remove atom 161330 need remove atom 161338 need remove atom 161339 need remove atom 161354 need remove atom 161358 need remove atom 161365 need remove atom 161366 need remove atom 161374 need remove atom 161375 need remove atom 161390 need remove atom 161394 need remove atom 161401 need remove atom 161402 need remove atom 161410 need remove atom 161411 need remove atom 161426 need remove atom 161430 need remove atom 161437 need remove atom 161438 need remove atom 161446 need remove atom 161447 need remove atom 161462 need remove atom 161466 need remove atom 161473 need remove atom 161474 need remove atom 161482 need remove atom 161483 need remove atom 161498 need remove atom 161502 need remove atom 161509 need remove atom 161510 need remove atom 161518 need remove atom 161519 need remove atom 161534 need remove atom 161538 need remove atom 161545 need remove atom 161546 need remove atom 161554 need remove atom 161555 need remove atom 161570 need remove atom 161574 need remove atom 161581 need remove atom 161582 need remove atom 161590 need remove atom 161591 need remove atom 161606 need remove atom 161610 need remove atom 161617 need remove atom 161618 need remove atom 161626 need remove atom 161627 need remove atom 161642 need remove atom 161646 need remove atom 161653 need remove atom 161654 need remove atom 161662 need remove atom 161663 need remove atom 161678 need remove atom 161682 need remove atom 161689 need remove atom 161690 need remove atom 161698 need remove atom 161699 need remove atom 161714 need remove atom 161718 need remove atom 161725 need remove atom 161726 need remove atom 161734 need remove atom 161735 need remove atom 161750 need remove atom 161754 need remove atom 161761 need remove atom 161762 need remove atom 161770 need remove atom 161771 need remove atom 161786 need remove atom 161790 need remove atom 161797 need remove atom 161798 need remove atom 161806 need remove atom 161807 need remove atom 161822 need remove atom 161826 need remove atom 161833 need remove atom 161834 need remove atom 161842 need remove atom 161843 need remove atom 161858 need remove atom 161862 need remove atom 161869 need remove atom 161870 need remove atom 161878 need remove atom 161879 need remove atom 161894 need remove atom 161898 need remove atom 161905 need remove atom 161906 need remove atom 161914 need remove atom 161915 need remove atom 161930 need remove atom 161934 need remove atom 161941 need remove atom 161942 need remove atom 161950 need remove atom 161951 need remove atom 161966 need remove atom 161970 need remove atom 161977 need remove atom 161978 need remove atom 161986 need remove atom 161987 need remove atom 162002 need remove atom 162006 need remove atom 162013 need remove atom 162014 need remove atom 162022 need remove atom 162023 need remove atom 162038 need remove atom 162042 need remove atom 162049 need remove atom 162050 need remove atom 162058 need remove atom 162059 need remove atom 162074 need remove atom 162078 need remove atom 162085 need remove atom 162086 need remove atom 162094 need remove atom 162095 need remove atom 162110 need remove atom 162114 need remove atom 162121 need remove atom 162122 need remove atom 162130 need remove atom 162131 need remove atom 162146 need remove atom 162150 need remove atom 162157 need remove atom 162158 need remove atom 162166 need remove atom 162167 need remove atom 162182 need remove atom 162186 need remove atom 162193 need remove atom 162194 need remove atom 162202 need remove atom 162203 need remove atom 162218 need remove atom 162222 need remove atom 162229 need remove atom 162230 need remove atom 162238 need remove atom 162239 need remove atom 162254 need remove atom 162258 need remove atom 162265 need remove atom 162266 need remove atom 162274 need remove atom 162275 need remove atom 162290 need remove atom 162294 need remove atom 162301 need remove atom 162302 need remove atom 162310 need remove atom 162311 need remove atom 162326 need remove atom 162330 need remove atom 162337 need remove atom 162338 need remove atom 162346 need remove atom 162347 need remove atom 162362 need remove atom 162366 need remove atom 162373 need remove atom 162374 need remove atom 162382 need remove atom 162383 need remove atom 162398 need remove atom 162402 need remove atom 162409 need remove atom 162410 need remove atom 162418 need remove atom 162419 need remove atom 162434 need remove atom 162438 need remove atom 162445 need remove atom 162446 need remove atom 162454 need remove atom 162455 need remove atom 162470 need remove atom 162474 need remove atom 162481 need remove atom 162482 need remove atom 162490 need remove atom 162491 need remove atom 162506 need remove atom 162510 need remove atom 162517 need remove atom 162518 need remove atom 162526 need remove atom 162527 need remove atom 162542 need remove atom 162546 need remove atom 162553 need remove atom 162554 need remove atom 162562 need remove atom 162563 need remove atom 162578 need remove atom 162582 need remove atom 162589 need remove atom 162590 need remove atom 162598 need remove atom 162599 need remove atom 162614 need remove atom 162618 need remove atom 162625 need remove atom 162626 need remove atom 162634 need remove atom 162635 need remove atom 162650 need remove atom 162654 need remove atom 162661 need remove atom 162662 need remove atom 162670 need remove atom 162671 need remove atom 162686 need remove atom 162690 need remove atom 162697 need remove atom 162698 need remove atom 162706 need remove atom 162707 need remove atom 162722 need remove atom 162726 need remove atom 162733 need remove atom 162734 need remove atom 162742 need remove atom 162743 need remove atom 162758 need remove atom 162762 need remove atom 162769 need remove atom 162770 need remove atom 162778 need remove atom 162779 need remove atom 162794 need remove atom 162798 need remove atom 162805 need remove atom 162806 need remove atom 162814 need remove atom 162815 need remove atom 162830 need remove atom 162834 need remove atom 162841 need remove atom 162842 need remove atom 162850 need remove atom 162851 need remove atom 162866 need remove atom 162870 need remove atom 162877 need remove atom 162878 need remove atom 162886 need remove atom 162887 need remove atom 162902 need remove atom 162906 need remove atom 162913 need remove atom 162914 need remove atom 162922 need remove atom 162923 need remove atom 162938 need remove atom 162942 need remove atom 162949 need remove atom 162950 need remove atom 162958 need remove atom 162959 need remove atom 162974 need remove atom 162978 need remove atom 162985 need remove atom 162986 need remove atom 162994 need remove atom 162995 need remove atom 163010 need remove atom 163014 need remove atom 163021 need remove atom 163022 need remove atom 163030 need remove atom 163031 need remove atom 163046 need remove atom 163050 need remove atom 163057 need remove atom 163058 need remove atom 163066 need remove atom 163067 need remove atom 163082 need remove atom 163086 need remove atom 163093 need remove atom 163094 need remove atom 163102 need remove atom 163103 need remove atom 163118 need remove atom 163122 need remove atom 163129 need remove atom 163130 need remove atom 163138 need remove atom 163139 need remove atom 163154 need remove atom 163158 need remove atom 163165 need remove atom 163166 need remove atom 163174 need remove atom 163175 need remove atom 163190 need remove atom 163194 need remove atom 163201 need remove atom 163202 need remove atom 163210 need remove atom 163211 need remove atom 163226 need remove atom 163230 need remove atom 163237 need remove atom 163238 need remove atom 163246 need remove atom 163247 need remove atom 163262 need remove atom 163266 need remove atom 163273 need remove atom 163274 need remove atom 163282 need remove atom 163283 need remove atom 163298 need remove atom 163302 need remove atom 163309 need remove atom 163310 need remove atom 163318 need remove atom 163319 need remove atom 163334 need remove atom 163338 need remove atom 163345 need remove atom 163346 need remove atom 163354 need remove atom 163355 need remove atom 163370 need remove atom 163374 need remove atom 163381 need remove atom 163382 need remove atom 163390 need remove atom 163391 need remove atom 163406 need remove atom 163410 need remove atom 163417 need remove atom 163418 need remove atom 163426 need remove atom 163427 need remove atom 163442 need remove atom 163446 need remove atom 163453 need remove atom 163454 need remove atom 163462 need remove atom 163463 need remove atom 163478 need remove atom 163482 need remove atom 163489 need remove atom 163490 need remove atom 163498 need remove atom 163499 need remove atom 163514 need remove atom 163518 need remove atom 163525 need remove atom 163526 need remove atom 163534 need remove atom 163535 need remove atom 163550 need remove atom 163554 need remove atom 163561 need remove atom 163562 need remove atom 163570 need remove atom 163571 need remove atom 163586 need remove atom 163590 need remove atom 163597 need remove atom 163598 need remove atom 163606 need remove atom 163607 need remove atom 163622 need remove atom 163626 need remove atom 163633 need remove atom 163634 need remove atom 163642 need remove atom 163643 need remove atom 163658 need remove atom 163662 need remove atom 163669 need remove atom 163670 need remove atom 163678 need remove atom 163679 need remove atom 163694 need remove atom 163698 need remove atom 163705 need remove atom 163706 need remove atom 163714 need remove atom 163715 need remove atom 163730 need remove atom 163734 need remove atom 163741 need remove atom 163742 need remove atom 163750 need remove atom 163751 need remove atom 163766 need remove atom 163770 need remove atom 163777 need remove atom 163778 need remove atom 163786 need remove atom 163787 need remove atom 163802 need remove atom 163806 need remove atom 163813 need remove atom 163814 need remove atom 163822 need remove atom 163823 need remove atom 163838 need remove atom 163842 need remove atom 163849 need remove atom 163850 need remove atom 163858 need remove atom 163859 need remove atom 163874 need remove atom 163878 need remove atom 163885 need remove atom 163886 need remove atom 163894 need remove atom 163895 need remove atom 163910 need remove atom 163914 need remove atom 163921 need remove atom 163922 need remove atom 163930 need remove atom 163931 need remove atom 163946 need remove atom 163950 need remove atom 163957 need remove atom 163958 need remove atom 163966 need remove atom 163967 need remove atom 163982 need remove atom 163986 need remove atom 163993 need remove atom 163994 need remove atom 164002 need remove atom 164003 need remove atom 164018 need remove atom 164022 need remove atom 164029 need remove atom 164030 need remove atom 164038 need remove atom 164039 need remove atom 164054 need remove atom 164058 need remove atom 164065 need remove atom 164066 need remove atom 164074 need remove atom 164075 need remove atom 164090 need remove atom 164094 need remove atom 164101 need remove atom 164102 need remove atom 164110 need remove atom 164111 need remove atom 164126 need remove atom 164130 need remove atom 164137 need remove atom 164138 need remove atom 164146 need remove atom 164147 need remove atom 164162 need remove atom 164166 need remove atom 164173 need remove atom 164174 need remove atom 164182 need remove atom 164183 need remove atom 164198 need remove atom 164202 need remove atom 164209 need remove atom 164210 need remove atom 164218 need remove atom 164219 need remove atom 164234 need remove atom 164238 need remove atom 164245 need remove atom 164246 need remove atom 164254 need remove atom 164255 need remove atom 164270 need remove atom 164274 need remove atom 164281 need remove atom 164282 need remove atom 164290 need remove atom 164291 need remove atom 164306 need remove atom 164310 need remove atom 164317 need remove atom 164318 need remove atom 164326 need remove atom 164327 need remove atom 164342 need remove atom 164346 need remove atom 164353 need remove atom 164354 need remove atom 164362 need remove atom 164363 need remove atom 164378 need remove atom 164382 need remove atom 164389 need remove atom 164390 need remove atom 164398 need remove atom 164399 need remove atom 164414 need remove atom 164418 need remove atom 164425 need remove atom 164426 need remove atom 164434 need remove atom 164435 need remove atom 164450 need remove atom 164454 need remove atom 164461 need remove atom 164462 need remove atom 164470 need remove atom 164471 need remove atom 164486 need remove atom 164490 need remove atom 164497 need remove atom 164498 need remove atom 164506 need remove atom 164507 need remove atom 164522 need remove atom 164526 need remove atom 164533 need remove atom 164534 need remove atom 164542 need remove atom 164543 need remove atom 164558 need remove atom 164562 need remove atom 164569 need remove atom 164570 need remove atom 164578 need remove atom 164579 need remove atom 164594 need remove atom 164598 need remove atom 164605 need remove atom 164606 need remove atom 164614 need remove atom 164615 need remove atom 164630 need remove atom 164634 need remove atom 164641 need remove atom 164642 need remove atom 164650 need remove atom 164651 need remove atom 164666 need remove atom 164670 need remove atom 164677 need remove atom 164678 need remove atom 164686 need remove atom 164687 need remove atom 164702 need remove atom 164706 need remove atom 164713 need remove atom 164714 need remove atom 164722 need remove atom 164723 need remove atom 164738 need remove atom 164742 need remove atom 164749 need remove atom 164750 need remove atom 164758 need remove atom 164759 need remove atom 164774 need remove atom 164778 need remove atom 164785 need remove atom 164786 need remove atom 164794 need remove atom 164795 need remove atom 164810 need remove atom 164814 need remove atom 164821 need remove atom 164822 need remove atom 164830 need remove atom 164831 need remove atom 164846 need remove atom 164850 need remove atom 164857 need remove atom 164858 need remove atom 164866 need remove atom 164867 need remove atom 164882 need remove atom 164886 need remove atom 164893 need remove atom 164894 need remove atom 164902 need remove atom 164903 need remove atom 164918 need remove atom 164922 need remove atom 164929 need remove atom 164930 need remove atom 164938 need remove atom 164939 need remove atom 164954 need remove atom 164958 need remove atom 164965 need remove atom 164966 need remove atom 164974 need remove atom 164975 need remove atom 164990 need remove atom 164994 need remove atom 165001 need remove atom 165002 need remove atom 165010 need remove atom 165011 need remove atom 165026 need remove atom 165030 need remove atom 165037 need remove atom 165038 need remove atom 165046 need remove atom 165047 need remove atom 165062 need remove atom 165066 need remove atom 165073 need remove atom 165074 need remove atom 165082 need remove atom 165083 need remove atom 165098 need remove atom 165102 need remove atom 165109 need remove atom 165110 need remove atom 165118 need remove atom 165119 need remove atom 165134 need remove atom 165138 need remove atom 165145 need remove atom 165146 need remove atom 165154 need remove atom 165155 need remove atom 165170 need remove atom 165174 need remove atom 165181 need remove atom 165182 need remove atom 165190 need remove atom 165191 need remove atom 165206 need remove atom 165210 need remove atom 165217 need remove atom 165218 need remove atom 165226 need remove atom 165227 need remove atom 165242 need remove atom 165246 need remove atom 165253 need remove atom 165254 need remove atom 165262 need remove atom 165263 need remove atom 165278 need remove atom 165282 need remove atom 165289 need remove atom 165290 need remove atom 165298 need remove atom 165299 need remove atom 165314 need remove atom 165318 need remove atom 165325 need remove atom 165326 need remove atom 165334 need remove atom 165335 need remove atom 165350 need remove atom 165354 need remove atom 165361 need remove atom 165362 need remove atom 165370 need remove atom 165371 need remove atom 165386 need remove atom 165390 need remove atom 165397 need remove atom 165398 need remove atom 165406 need remove atom 165407 need remove atom 165422 need remove atom 165426 need remove atom 165433 need remove atom 165434 need remove atom 165442 need remove atom 165443 need remove atom 165458 need remove atom 165462 need remove atom 165469 need remove atom 165470 need remove atom 165478 need remove atom 165479 need remove atom 165494 need remove atom 165498 need remove atom 165505 need remove atom 165506 need remove atom 165514 need remove atom 165515 need remove atom 165530 need remove atom 165534 need remove atom 165541 need remove atom 165542 need remove atom 165550 need remove atom 165551 need remove atom 165566 need remove atom 165570 need remove atom 165577 need remove atom 165578 need remove atom 165586 need remove atom 165587 need remove atom 165602 need remove atom 165606 need remove atom 165613 need remove atom 165614 need remove atom 165622 need remove atom 165623 need remove atom 165638 need remove atom 165642 need remove atom 165649 need remove atom 165650 need remove atom 165658 need remove atom 165659 need remove atom 165674 need remove atom 165678 need remove atom 165685 need remove atom 165686 need remove atom 165694 need remove atom 165695 need remove atom 165710 need remove atom 165714 need remove atom 165721 need remove atom 165722 need remove atom 165730 need remove atom 165731 need remove atom 165746 need remove atom 165750 need remove atom 165757 need remove atom 165758 need remove atom 165766 need remove atom 165767 need remove atom 165782 need remove atom 165786 need remove atom 165793 need remove atom 165794 need remove atom 165802 need remove atom 165803 need remove atom 165818 need remove atom 165822 need remove atom 165829 need remove atom 165830 need remove atom 165838 need remove atom 165839 need remove atom 165854 need remove atom 165858 need remove atom 165865 need remove atom 165866 need remove atom 165874 need remove atom 165875 need remove atom 165890 need remove atom 165894 need remove atom 165901 need remove atom 165902 need remove atom 165910 need remove atom 165911 need remove atom 165926 need remove atom 165930 need remove atom 165937 need remove atom 165938 need remove atom 165946 need remove atom 165947 need remove atom 165962 need remove atom 165966 need remove atom 165973 need remove atom 165974 need remove atom 165982 need remove atom 165983 need remove atom 165998 need remove atom 166002 need remove atom 166009 need remove atom 166010 need remove atom 166018 need remove atom 166019 need remove atom 166034 need remove atom 166038 need remove atom 166045 need remove atom 166046 need remove atom 166054 need remove atom 166055 need remove atom 166070 need remove atom 166074 need remove atom 166081 need remove atom 166082 need remove atom 166090 need remove atom 166091 need remove atom 166106 need remove atom 166110 need remove atom 166117 need remove atom 166118 need remove atom 166126 need remove atom 166127 need remove atom 166142 need remove atom 166146 need remove atom 166153 need remove atom 166154 need remove atom 166162 need remove atom 166163 need remove atom 166178 need remove atom 166182 need remove atom 166189 need remove atom 166190 need remove atom 166198 need remove atom 166199 need remove atom 166214 need remove atom 166218 need remove atom 166225 need remove atom 166226 need remove atom 166234 need remove atom 166235 need remove atom 166250 need remove atom 166254 need remove atom 166261 need remove atom 166262 need remove atom 166270 need remove atom 166271 need remove atom 166286 need remove atom 166290 need remove atom 166297 need remove atom 166298 need remove atom 166306 need remove atom 166307 need remove atom 166322 need remove atom 166326 need remove atom 166333 need remove atom 166334 need remove atom 166342 need remove atom 166343 need remove atom 166358 need remove atom 166362 need remove atom 166369 need remove atom 166370 need remove atom 166378 need remove atom 166379 need remove atom 166394 need remove atom 166398 need remove atom 166405 need remove atom 166406 need remove atom 166414 need remove atom 166415 need remove atom 166430 need remove atom 166434 need remove atom 166441 need remove atom 166442 need remove atom 166450 need remove atom 166451 need remove atom 166466 need remove atom 166470 need remove atom 166477 need remove atom 166478 need remove atom 166486 need remove atom 166487 need remove atom 166502 need remove atom 166506 need remove atom 166513 need remove atom 166514 need remove atom 166522 need remove atom 166523 need remove atom 166538 need remove atom 166542 need remove atom 166549 need remove atom 166550 need remove atom 166558 need remove atom 166559 need remove atom 166574 need remove atom 166578 need remove atom 166585 need remove atom 166586 need remove atom 166594 need remove atom 166595 need remove atom 166610 need remove atom 166614 need remove atom 166621 need remove atom 166622 need remove atom 166630 need remove atom 166631 need remove atom 166646 need remove atom 166650 need remove atom 166657 need remove atom 166658 need remove atom 166666 need remove atom 166667 need remove atom 166682 need remove atom 166686 need remove atom 166693 need remove atom 166694 need remove atom 166702 need remove atom 166703 need remove atom 166718 need remove atom 166722 need remove atom 166729 need remove atom 166730 need remove atom 166738 need remove atom 166739 need remove atom 166754 need remove atom 166758 need remove atom 166765 need remove atom 166766 need remove atom 166774 need remove atom 166775 need remove atom 166790 need remove atom 166794 need remove atom 166801 need remove atom 166802 need remove atom 166810 need remove atom 166811 need remove atom 166826 need remove atom 166830 need remove atom 166837 need remove atom 166838 need remove atom 166846 need remove atom 166847 need remove atom 166862 need remove atom 166866 need remove atom 166873 need remove atom 166874 need remove atom 166882 need remove atom 166883 need remove atom 166898 need remove atom 166902 need remove atom 166909 need remove atom 166910 need remove atom 166918 need remove atom 166919 need remove atom 166934 need remove atom 166938 need remove atom 166945 need remove atom 166946 need remove atom 166954 need remove atom 166955 need remove atom 166970 need remove atom 166974 need remove atom 166981 need remove atom 166982 need remove atom 166990 need remove atom 166991 need remove atom 167006 need remove atom 167010 need remove atom 167017 need remove atom 167018 need remove atom 167026 need remove atom 167027 need remove atom 167042 need remove atom 167046 need remove atom 167053 need remove atom 167054 need remove atom 167062 need remove atom 167063 need remove atom 167078 need remove atom 167082 need remove atom 167089 need remove atom 167090 need remove atom 167098 need remove atom 167099 need remove atom 167114 need remove atom 167118 need remove atom 167125 need remove atom 167126 need remove atom 167134 need remove atom 167135 need remove atom 167150 need remove atom 167154 need remove atom 167161 need remove atom 167162 need remove atom 167170 need remove atom 167171 need remove atom 167186 need remove atom 167190 need remove atom 167197 need remove atom 167198 need remove atom 167206 need remove atom 167207 need remove atom 167222 need remove atom 167226 need remove atom 167233 need remove atom 167234 need remove atom 167242 need remove atom 167243 need remove atom 167258 need remove atom 167262 need remove atom 167269 need remove atom 167270 need remove atom 167278 need remove atom 167279 need remove atom 167294 need remove atom 167298 need remove atom 167305 need remove atom 167306 need remove atom 167314 need remove atom 167315 need remove atom 167330 need remove atom 167334 need remove atom 167341 need remove atom 167342 need remove atom 167350 need remove atom 167351 need remove atom 167366 need remove atom 167370 need remove atom 167377 need remove atom 167378 need remove atom 167386 need remove atom 167387 need remove atom 167402 need remove atom 167406 need remove atom 167413 need remove atom 167414 need remove atom 167422 need remove atom 167423 need remove atom 167438 need remove atom 167442 need remove atom 167449 need remove atom 167450 need remove atom 167458 need remove atom 167459 need remove atom 167474 need remove atom 167478 need remove atom 167485 need remove atom 167486 need remove atom 167494 need remove atom 167495 need remove atom 167510 need remove atom 167514 need remove atom 167521 need remove atom 167522 need remove atom 167530 need remove atom 167531 need remove atom 167546 need remove atom 167550 need remove atom 167557 need remove atom 167558 need remove atom 167566 need remove atom 167567 need remove atom 167582 need remove atom 167593 need remove atom 167594 need remove atom 167618 need remove atom 167629 need remove atom 167630 need remove atom 167654 need remove atom 167665 need remove atom 167666 need remove atom 167690 need remove atom 167701 need remove atom 167702 need remove atom 167726 need remove atom 167737 need remove atom 167738 need remove atom 167762 need remove atom 167773 need remove atom 167774 need remove atom 167798 need remove atom 167809 need remove atom 167810 [I] need removenum=1596 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 4.4937824688e-01 1.4154570507e-01 2.4295623533e-01 dub= -4.7123790347e-01 1.4154872825e-01 -2.4728601735e-01 duc= 4.4937953773e-01 -1.4333737054e-01 2.4295701644e-01 [I] overall tilt ux= -9.2061615035e-01 3.0231798102e-06 -4.9024225268e-01 uy= 1.2908506374e-06 -2.8488307561e-01 7.8111169913e-07 [I] storedr[0]= -1.0929182866e-02 -8.9432114848e-04 -2.1645004568e-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 17:53:21 2023 CPU time spent: 27.782361 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 18:07:58 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1399998962879 [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) = 0.27960456439863 [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= 2.2203152196e+00 0.0000000000e+00 1.5699999481e+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=2.2203152195902 by=0 pxpa=2.397940e+02 pxpb=0.000000e+00 pypb=3.596911e+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 192590 need remove atom 192591 need remove atom 192610 need remove atom 192626 need remove atom 192627 need remove atom 192646 need remove atom 192662 need remove atom 192663 need remove atom 192682 need remove atom 192690 need remove atom 192698 need remove atom 192699 need remove atom 192704 need remove atom 192705 need remove atom 192718 need remove atom 192726 need remove atom 192734 need remove atom 192735 need remove atom 192740 need remove atom 192741 need remove atom 192754 need remove atom 192762 need remove atom 192770 need remove atom 192771 need remove atom 192776 need remove atom 192777 need remove atom 192790 need remove atom 192798 need remove atom 192806 need remove atom 192807 need remove atom 192812 need remove atom 192813 need remove atom 192826 need remove atom 192834 need remove atom 192842 need remove atom 192843 need remove atom 192848 need remove atom 192849 need remove atom 192862 need remove atom 192870 need remove atom 192878 need remove atom 192879 need remove atom 192884 need remove atom 192885 need remove atom 192898 need remove atom 192906 need remove atom 192914 need remove atom 192915 need remove atom 192920 need remove atom 192921 need remove atom 192934 need remove atom 192942 need remove atom 192950 need remove atom 192951 need remove atom 192956 need remove atom 192957 need remove atom 192970 need remove atom 192978 need remove atom 192986 need remove atom 192987 need remove atom 192992 need remove atom 192993 need remove atom 193006 need remove atom 193014 need remove atom 193022 need remove atom 193023 need remove atom 193028 need remove atom 193029 need remove atom 193042 need remove atom 193050 need remove atom 193058 need remove atom 193059 need remove atom 193064 need remove atom 193065 need remove atom 193078 need remove atom 193086 need remove atom 193094 need remove atom 193095 need remove atom 193100 need remove atom 193101 need remove atom 193114 need remove atom 193122 need remove atom 193130 need remove atom 193131 need remove atom 193136 need remove atom 193137 need remove atom 193150 need remove atom 193158 need remove atom 193166 need remove atom 193167 need remove atom 193172 need remove atom 193173 need remove atom 193186 need remove atom 193194 need remove atom 193202 need remove atom 193203 need remove atom 193208 need remove atom 193209 need remove atom 193222 need remove atom 193230 need remove atom 193238 need remove atom 193239 need remove atom 193244 need remove atom 193245 need remove atom 193258 need remove atom 193266 need remove atom 193274 need remove atom 193275 need remove atom 193280 need remove atom 193281 need remove atom 193294 need remove atom 193302 need remove atom 193310 need remove atom 193311 need remove atom 193316 need remove atom 193317 need remove atom 193330 need remove atom 193338 need remove atom 193346 need remove atom 193347 need remove atom 193352 need remove atom 193353 need remove atom 193366 need remove atom 193374 need remove atom 193382 need remove atom 193383 need remove atom 193388 need remove atom 193389 need remove atom 193402 need remove atom 193410 need remove atom 193418 need remove atom 193419 need remove atom 193424 need remove atom 193425 need remove atom 193438 need remove atom 193446 need remove atom 193454 need remove atom 193455 need remove atom 193460 need remove atom 193461 need remove atom 193474 need remove atom 193482 need remove atom 193490 need remove atom 193491 need remove atom 193496 need remove atom 193497 need remove atom 193510 need remove atom 193518 need remove atom 193526 need remove atom 193527 need remove atom 193532 need remove atom 193533 need remove atom 193546 need remove atom 193554 need remove atom 193562 need remove atom 193563 need remove atom 193568 need remove atom 193569 need remove atom 193582 need remove atom 193590 need remove atom 193598 need remove atom 193599 need remove atom 193604 need remove atom 193605 need remove atom 193618 need remove atom 193626 need remove atom 193634 need remove atom 193635 need remove atom 193640 need remove atom 193641 need remove atom 193654 need remove atom 193662 need remove atom 193670 need remove atom 193671 need remove atom 193676 need remove atom 193677 need remove atom 193690 need remove atom 193698 need remove atom 193706 need remove atom 193707 need remove atom 193712 need remove atom 193713 need remove atom 193726 need remove atom 193734 need remove atom 193742 need remove atom 193743 need remove atom 193748 need remove atom 193749 need remove atom 193762 need remove atom 193770 need remove atom 193778 need remove atom 193779 need remove atom 193784 need remove atom 193785 need remove atom 193798 need remove atom 193806 need remove atom 193814 need remove atom 193815 need remove atom 193820 need remove atom 193821 need remove atom 193834 need remove atom 193842 need remove atom 193850 need remove atom 193851 need remove atom 193856 need remove atom 193857 need remove atom 193870 need remove atom 193878 need remove atom 193886 need remove atom 193887 need remove atom 193892 need remove atom 193893 need remove atom 193906 need remove atom 193914 need remove atom 193922 need remove atom 193923 need remove atom 193928 need remove atom 193929 need remove atom 193942 need remove atom 193950 need remove atom 193958 need remove atom 193959 need remove atom 193964 need remove atom 193965 need remove atom 193978 need remove atom 193986 need remove atom 193994 need remove atom 193995 need remove atom 194000 need remove atom 194001 need remove atom 194014 need remove atom 194022 need remove atom 194030 need remove atom 194031 need remove atom 194036 need remove atom 194037 need remove atom 194050 need remove atom 194058 need remove atom 194066 need remove atom 194067 need remove atom 194072 need remove atom 194073 need remove atom 194086 need remove atom 194094 need remove atom 194102 need remove atom 194103 need remove atom 194108 need remove atom 194109 need remove atom 194122 need remove atom 194130 need remove atom 194138 need remove atom 194139 need remove atom 194144 need remove atom 194145 need remove atom 194158 need remove atom 194166 need remove atom 194174 need remove atom 194175 need remove atom 194180 need remove atom 194181 need remove atom 194194 need remove atom 194202 need remove atom 194210 need remove atom 194211 need remove atom 194216 need remove atom 194217 need remove atom 194230 need remove atom 194238 need remove atom 194246 need remove atom 194247 need remove atom 194252 need remove atom 194253 need remove atom 194266 need remove atom 194274 need remove atom 194282 need remove atom 194283 need remove atom 194288 need remove atom 194289 need remove atom 194302 need remove atom 194310 need remove atom 194318 need remove atom 194319 need remove atom 194324 need remove atom 194325 need remove atom 194338 need remove atom 194346 need remove atom 194354 need remove atom 194355 need remove atom 194360 need remove atom 194361 need remove atom 194374 need remove atom 194382 need remove atom 194390 need remove atom 194391 need remove atom 194396 need remove atom 194397 need remove atom 194410 need remove atom 194418 need remove atom 194426 need remove atom 194427 need remove atom 194432 need remove atom 194433 need remove atom 194446 need remove atom 194454 need remove atom 194462 need remove atom 194463 need remove atom 194468 need remove atom 194469 need remove atom 194482 need remove atom 194490 need remove atom 194498 need remove atom 194499 need remove atom 194504 need remove atom 194505 need remove atom 194518 need remove atom 194526 need remove atom 194534 need remove atom 194535 need remove atom 194540 need remove atom 194541 need remove atom 194554 need remove atom 194562 need remove atom 194570 need remove atom 194571 need remove atom 194576 need remove atom 194577 need remove atom 194590 need remove atom 194598 need remove atom 194606 need remove atom 194607 need remove atom 194612 need remove atom 194613 need remove atom 194626 need remove atom 194634 need remove atom 194642 need remove atom 194643 need remove atom 194648 need remove atom 194649 need remove atom 194662 need remove atom 194670 need remove atom 194678 need remove atom 194679 need remove atom 194684 need remove atom 194685 need remove atom 194698 need remove atom 194706 need remove atom 194714 need remove atom 194715 need remove atom 194720 need remove atom 194721 need remove atom 194734 need remove atom 194742 need remove atom 194750 need remove atom 194751 need remove atom 194756 need remove atom 194757 need remove atom 194770 need remove atom 194778 need remove atom 194786 need remove atom 194787 need remove atom 194792 need remove atom 194793 need remove atom 194806 need remove atom 194814 need remove atom 194822 need remove atom 194823 need remove atom 194828 need remove atom 194829 need remove atom 194842 need remove atom 194850 need remove atom 194858 need remove atom 194859 need remove atom 194864 need remove atom 194865 need remove atom 194878 need remove atom 194886 need remove atom 194894 need remove atom 194895 need remove atom 194900 need remove atom 194901 need remove atom 194914 need remove atom 194922 need remove atom 194930 need remove atom 194931 need remove atom 194936 need remove atom 194937 need remove atom 194950 need remove atom 194958 need remove atom 194966 need remove atom 194967 need remove atom 194972 need remove atom 194973 need remove atom 194986 need remove atom 194994 need remove atom 195002 need remove atom 195003 need remove atom 195008 need remove atom 195009 need remove atom 195022 need remove atom 195030 need remove atom 195038 need remove atom 195039 need remove atom 195044 need remove atom 195045 need remove atom 195058 need remove atom 195066 need remove atom 195074 need remove atom 195075 need remove atom 195080 need remove atom 195081 need remove atom 195094 need remove atom 195102 need remove atom 195110 need remove atom 195111 need remove atom 195116 need remove atom 195117 need remove atom 195130 need remove atom 195138 need remove atom 195146 need remove atom 195147 need remove atom 195152 need remove atom 195153 need remove atom 195166 need remove atom 195174 need remove atom 195182 need remove atom 195183 need remove atom 195188 need remove atom 195189 need remove atom 195202 need remove atom 195210 need remove atom 195218 need remove atom 195219 need remove atom 195224 need remove atom 195225 need remove atom 195238 need remove atom 195246 need remove atom 195254 need remove atom 195255 need remove atom 195260 need remove atom 195261 need remove atom 195274 need remove atom 195282 need remove atom 195290 need remove atom 195291 need remove atom 195296 need remove atom 195297 need remove atom 195310 need remove atom 195318 need remove atom 195326 need remove atom 195327 need remove atom 195332 need remove atom 195333 need remove atom 195346 need remove atom 195354 need remove atom 195362 need remove atom 195363 need remove atom 195368 need remove atom 195369 need remove atom 195382 need remove atom 195390 need remove atom 195398 need remove atom 195399 need remove atom 195404 need remove atom 195405 need remove atom 195418 need remove atom 195426 need remove atom 195434 need remove atom 195435 need remove atom 195440 need remove atom 195441 need remove atom 195454 need remove atom 195462 need remove atom 195470 need remove atom 195471 need remove atom 195476 need remove atom 195477 need remove atom 195490 need remove atom 195498 need remove atom 195506 need remove atom 195507 need remove atom 195512 need remove atom 195513 need remove atom 195526 need remove atom 195534 need remove atom 195542 need remove atom 195543 need remove atom 195548 need remove atom 195549 need remove atom 195562 need remove atom 195570 need remove atom 195578 need remove atom 195579 need remove atom 195584 need remove atom 195585 need remove atom 195598 need remove atom 195606 need remove atom 195614 need remove atom 195615 need remove atom 195620 need remove atom 195621 need remove atom 195634 need remove atom 195642 need remove atom 195650 need remove atom 195651 need remove atom 195656 need remove atom 195657 need remove atom 195670 need remove atom 195678 need remove atom 195686 need remove atom 195687 need remove atom 195692 need remove atom 195693 need remove atom 195706 need remove atom 195714 need remove atom 195722 need remove atom 195723 need remove atom 195728 need remove atom 195729 need remove atom 195742 need remove atom 195750 need remove atom 195758 need remove atom 195759 need remove atom 195764 need remove atom 195765 need remove atom 195778 need remove atom 195786 need remove atom 195794 need remove atom 195795 need remove atom 195800 need remove atom 195801 need remove atom 195814 need remove atom 195822 need remove atom 195830 need remove atom 195831 need remove atom 195836 need remove atom 195837 need remove atom 195850 need remove atom 195858 need remove atom 195866 need remove atom 195867 need remove atom 195872 need remove atom 195873 need remove atom 195886 need remove atom 195894 need remove atom 195902 need remove atom 195903 need remove atom 195908 need remove atom 195909 need remove atom 195922 need remove atom 195930 need remove atom 195938 need remove atom 195939 need remove atom 195944 need remove atom 195945 need remove atom 195958 need remove atom 195966 need remove atom 195974 need remove atom 195975 need remove atom 195980 need remove atom 195981 need remove atom 195994 need remove atom 196002 need remove atom 196010 need remove atom 196011 need remove atom 196016 need remove atom 196017 need remove atom 196030 need remove atom 196038 need remove atom 196046 need remove atom 196047 need remove atom 196052 need remove atom 196053 need remove atom 196066 need remove atom 196074 need remove atom 196082 need remove atom 196083 need remove atom 196088 need remove atom 196089 need remove atom 196102 need remove atom 196110 need remove atom 196118 need remove atom 196119 need remove atom 196124 need remove atom 196125 need remove atom 196138 need remove atom 196146 need remove atom 196154 need remove atom 196155 need remove atom 196160 need remove atom 196161 need remove atom 196174 need remove atom 196182 need remove atom 196190 need remove atom 196191 need remove atom 196196 need remove atom 196197 need remove atom 196210 need remove atom 196218 need remove atom 196226 need remove atom 196227 need remove atom 196232 need remove atom 196233 need remove atom 196246 need remove atom 196254 need remove atom 196262 need remove atom 196263 need remove atom 196268 need remove atom 196269 need remove atom 196282 need remove atom 196290 need remove atom 196298 need remove atom 196299 need remove atom 196304 need remove atom 196305 need remove atom 196318 need remove atom 196326 need remove atom 196334 need remove atom 196335 need remove atom 196340 need remove atom 196341 need remove atom 196354 need remove atom 196362 need remove atom 196370 need remove atom 196371 need remove atom 196376 need remove atom 196377 need remove atom 196390 need remove atom 196398 need remove atom 196406 need remove atom 196407 need remove atom 196412 need remove atom 196413 need remove atom 196426 need remove atom 196434 need remove atom 196442 need remove atom 196443 need remove atom 196448 need remove atom 196449 need remove atom 196462 need remove atom 196470 need remove atom 196478 need remove atom 196479 need remove atom 196484 need remove atom 196485 need remove atom 196498 need remove atom 196506 need remove atom 196514 need remove atom 196515 need remove atom 196520 need remove atom 196521 need remove atom 196534 need remove atom 196542 need remove atom 196550 need remove atom 196551 need remove atom 196556 need remove atom 196557 need remove atom 196570 need remove atom 196578 need remove atom 196586 need remove atom 196587 need remove atom 196592 need remove atom 196593 need remove atom 196606 need remove atom 196614 need remove atom 196622 need remove atom 196623 need remove atom 196628 need remove atom 196629 need remove atom 196642 need remove atom 196650 need remove atom 196658 need remove atom 196659 need remove atom 196664 need remove atom 196665 need remove atom 196678 need remove atom 196686 need remove atom 196694 need remove atom 196695 need remove atom 196700 need remove atom 196701 need remove atom 196714 need remove atom 196722 need remove atom 196730 need remove atom 196731 need remove atom 196736 need remove atom 196737 need remove atom 196750 need remove atom 196758 need remove atom 196766 need remove atom 196767 need remove atom 196772 need remove atom 196773 need remove atom 196786 need remove atom 196794 need remove atom 196802 need remove atom 196803 need remove atom 196808 need remove atom 196809 need remove atom 196822 need remove atom 196830 need remove atom 196838 need remove atom 196839 need remove atom 196844 need remove atom 196845 need remove atom 196858 need remove atom 196866 need remove atom 196874 need remove atom 196875 need remove atom 196880 need remove atom 196881 need remove atom 196894 need remove atom 196902 need remove atom 196910 need remove atom 196911 need remove atom 196916 need remove atom 196917 need remove atom 196930 need remove atom 196938 need remove atom 196946 need remove atom 196947 need remove atom 196952 need remove atom 196953 need remove atom 196966 need remove atom 196974 need remove atom 196982 need remove atom 196983 need remove atom 196988 need remove atom 196989 need remove atom 197002 need remove atom 197010 need remove atom 197018 need remove atom 197019 need remove atom 197024 need remove atom 197025 need remove atom 197038 need remove atom 197046 need remove atom 197054 need remove atom 197055 need remove atom 197060 need remove atom 197061 need remove atom 197074 need remove atom 197082 need remove atom 197090 need remove atom 197091 need remove atom 197096 need remove atom 197097 need remove atom 197110 need remove atom 197118 need remove atom 197126 need remove atom 197127 need remove atom 197132 need remove atom 197133 need remove atom 197146 need remove atom 197154 need remove atom 197162 need remove atom 197163 need remove atom 197168 need remove atom 197169 need remove atom 197182 need remove atom 197190 need remove atom 197198 need remove atom 197199 need remove atom 197204 need remove atom 197205 need remove atom 197218 need remove atom 197226 need remove atom 197234 need remove atom 197235 need remove atom 197240 need remove atom 197241 need remove atom 197254 need remove atom 197262 need remove atom 197270 need remove atom 197271 need remove atom 197276 need remove atom 197277 need remove atom 197290 need remove atom 197298 need remove atom 197306 need remove atom 197307 need remove atom 197312 need remove atom 197313 need remove atom 197326 need remove atom 197334 need remove atom 197342 need remove atom 197343 need remove atom 197348 need remove atom 197349 need remove atom 197362 need remove atom 197370 need remove atom 197378 need remove atom 197379 need remove atom 197384 need remove atom 197385 need remove atom 197398 need remove atom 197406 need remove atom 197414 need remove atom 197415 need remove atom 197420 need remove atom 197421 need remove atom 197434 need remove atom 197442 need remove atom 197450 need remove atom 197451 need remove atom 197456 need remove atom 197457 need remove atom 197470 need remove atom 197478 need remove atom 197486 need remove atom 197487 need remove atom 197492 need remove atom 197493 need remove atom 197506 need remove atom 197514 need remove atom 197522 need remove atom 197523 need remove atom 197528 need remove atom 197529 need remove atom 197542 need remove atom 197550 need remove atom 197558 need remove atom 197559 need remove atom 197564 need remove atom 197565 need remove atom 197578 need remove atom 197586 need remove atom 197594 need remove atom 197595 need remove atom 197600 need remove atom 197601 need remove atom 197614 need remove atom 197622 need remove atom 197630 need remove atom 197631 need remove atom 197636 need remove atom 197637 need remove atom 197650 need remove atom 197658 need remove atom 197666 need remove atom 197667 need remove atom 197672 need remove atom 197673 need remove atom 197686 need remove atom 197694 need remove atom 197702 need remove atom 197703 need remove atom 197708 need remove atom 197709 need remove atom 197722 need remove atom 197730 need remove atom 197738 need remove atom 197739 need remove atom 197744 need remove atom 197745 need remove atom 197758 need remove atom 197766 need remove atom 197774 need remove atom 197775 need remove atom 197780 need remove atom 197781 need remove atom 197794 need remove atom 197802 need remove atom 197810 need remove atom 197811 need remove atom 197816 need remove atom 197817 need remove atom 197830 need remove atom 197838 need remove atom 197846 need remove atom 197847 need remove atom 197852 need remove atom 197853 need remove atom 197866 need remove atom 197874 need remove atom 197882 need remove atom 197883 need remove atom 197888 need remove atom 197889 need remove atom 197902 need remove atom 197910 need remove atom 197918 need remove atom 197919 need remove atom 197924 need remove atom 197925 need remove atom 197938 need remove atom 197946 need remove atom 197954 need remove atom 197955 need remove atom 197960 need remove atom 197961 need remove atom 197974 need remove atom 197982 need remove atom 197990 need remove atom 197991 need remove atom 197996 need remove atom 197997 need remove atom 198010 need remove atom 198018 need remove atom 198026 need remove atom 198027 need remove atom 198032 need remove atom 198033 need remove atom 198046 need remove atom 198054 need remove atom 198062 need remove atom 198063 need remove atom 198068 need remove atom 198069 need remove atom 198082 need remove atom 198090 need remove atom 198098 need remove atom 198099 need remove atom 198104 need remove atom 198105 need remove atom 198118 need remove atom 198126 need remove atom 198134 need remove atom 198135 need remove atom 198140 need remove atom 198141 need remove atom 198154 need remove atom 198162 need remove atom 198170 need remove atom 198171 need remove atom 198176 need remove atom 198177 need remove atom 198190 need remove atom 198198 need remove atom 198206 need remove atom 198207 need remove atom 198212 need remove atom 198213 need remove atom 198226 need remove atom 198234 need remove atom 198242 need remove atom 198243 need remove atom 198248 need remove atom 198249 need remove atom 198262 need remove atom 198270 need remove atom 198278 need remove atom 198279 need remove atom 198284 need remove atom 198285 need remove atom 198298 need remove atom 198306 need remove atom 198314 need remove atom 198315 need remove atom 198320 need remove atom 198321 need remove atom 198334 need remove atom 198342 need remove atom 198350 need remove atom 198351 need remove atom 198356 need remove atom 198357 need remove atom 198370 need remove atom 198378 need remove atom 198386 need remove atom 198387 need remove atom 198392 need remove atom 198393 need remove atom 198406 need remove atom 198414 need remove atom 198422 need remove atom 198423 need remove atom 198428 need remove atom 198429 need remove atom 198442 need remove atom 198450 need remove atom 198458 need remove atom 198459 need remove atom 198464 need remove atom 198465 need remove atom 198478 need remove atom 198486 need remove atom 198494 need remove atom 198495 need remove atom 198500 need remove atom 198501 need remove atom 198514 need remove atom 198522 need remove atom 198530 need remove atom 198531 need remove atom 198536 need remove atom 198537 need remove atom 198550 need remove atom 198558 need remove atom 198566 need remove atom 198567 need remove atom 198572 need remove atom 198573 need remove atom 198586 need remove atom 198594 need remove atom 198602 need remove atom 198603 need remove atom 198608 need remove atom 198609 need remove atom 198622 need remove atom 198630 need remove atom 198638 need remove atom 198639 need remove atom 198644 need remove atom 198645 need remove atom 198658 need remove atom 198666 need remove atom 198674 need remove atom 198675 need remove atom 198680 need remove atom 198681 need remove atom 198694 need remove atom 198702 need remove atom 198710 need remove atom 198711 need remove atom 198716 need remove atom 198717 need remove atom 198730 need remove atom 198738 need remove atom 198746 need remove atom 198747 need remove atom 198752 need remove atom 198753 need remove atom 198766 need remove atom 198774 need remove atom 198782 need remove atom 198783 need remove atom 198788 need remove atom 198789 need remove atom 198802 need remove atom 198810 need remove atom 198818 need remove atom 198819 need remove atom 198824 need remove atom 198825 need remove atom 198838 need remove atom 198846 need remove atom 198854 need remove atom 198855 need remove atom 198860 need remove atom 198861 need remove atom 198874 need remove atom 198882 need remove atom 198890 need remove atom 198891 need remove atom 198896 need remove atom 198897 need remove atom 198910 need remove atom 198918 need remove atom 198926 need remove atom 198927 need remove atom 198932 need remove atom 198933 need remove atom 198946 need remove atom 198954 need remove atom 198962 need remove atom 198963 need remove atom 198968 need remove atom 198969 need remove atom 198982 need remove atom 198990 need remove atom 198998 need remove atom 198999 need remove atom 199004 need remove atom 199005 need remove atom 199018 need remove atom 199026 need remove atom 199034 need remove atom 199035 need remove atom 199040 need remove atom 199041 need remove atom 199054 need remove atom 199062 need remove atom 199070 need remove atom 199071 need remove atom 199076 need remove atom 199077 need remove atom 199090 need remove atom 199098 need remove atom 199106 need remove atom 199107 need remove atom 199112 need remove atom 199113 need remove atom 199126 need remove atom 199134 need remove atom 199142 need remove atom 199143 need remove atom 199148 need remove atom 199149 need remove atom 199162 need remove atom 199170 need remove atom 199178 need remove atom 199179 need remove atom 199184 need remove atom 199185 need remove atom 199198 need remove atom 199206 need remove atom 199214 need remove atom 199215 need remove atom 199220 need remove atom 199221 need remove atom 199234 need remove atom 199242 need remove atom 199250 need remove atom 199251 need remove atom 199256 need remove atom 199257 need remove atom 199270 need remove atom 199278 need remove atom 199286 need remove atom 199287 need remove atom 199292 need remove atom 199293 need remove atom 199306 need remove atom 199314 need remove atom 199322 need remove atom 199323 need remove atom 199328 need remove atom 199329 need remove atom 199342 need remove atom 199350 need remove atom 199358 need remove atom 199359 need remove atom 199364 need remove atom 199365 need remove atom 199378 need remove atom 199386 need remove atom 199394 need remove atom 199395 need remove atom 199400 need remove atom 199401 need remove atom 199414 need remove atom 199422 need remove atom 199430 need remove atom 199431 need remove atom 199436 need remove atom 199437 need remove atom 199450 need remove atom 199458 need remove atom 199466 need remove atom 199467 need remove atom 199472 need remove atom 199473 need remove atom 199486 need remove atom 199494 need remove atom 199502 need remove atom 199503 need remove atom 199508 need remove atom 199509 need remove atom 199522 need remove atom 199530 need remove atom 199538 need remove atom 199539 need remove atom 199544 need remove atom 199545 need remove atom 199558 need remove atom 199566 need remove atom 199574 need remove atom 199575 need remove atom 199580 need remove atom 199581 need remove atom 199594 need remove atom 199602 need remove atom 199610 need remove atom 199611 need remove atom 199616 need remove atom 199617 need remove atom 199630 need remove atom 199638 need remove atom 199646 need remove atom 199647 need remove atom 199652 need remove atom 199653 need remove atom 199666 need remove atom 199674 need remove atom 199682 need remove atom 199683 need remove atom 199688 need remove atom 199689 need remove atom 199702 need remove atom 199710 need remove atom 199718 need remove atom 199719 need remove atom 199724 need remove atom 199725 need remove atom 199738 need remove atom 199746 need remove atom 199754 need remove atom 199755 need remove atom 199760 need remove atom 199761 need remove atom 199774 need remove atom 199782 need remove atom 199790 need remove atom 199791 need remove atom 199796 need remove atom 199797 need remove atom 199810 need remove atom 199818 need remove atom 199826 need remove atom 199827 need remove atom 199832 need remove atom 199833 need remove atom 199846 need remove atom 199854 need remove atom 199862 need remove atom 199863 need remove atom 199868 need remove atom 199869 need remove atom 199882 need remove atom 199890 need remove atom 199898 need remove atom 199899 need remove atom 199904 need remove atom 199905 need remove atom 199918 need remove atom 199926 need remove atom 199934 need remove atom 199935 need remove atom 199940 need remove atom 199941 need remove atom 199954 need remove atom 199962 need remove atom 199970 need remove atom 199971 need remove atom 199976 need remove atom 199977 need remove atom 199990 need remove atom 199998 need remove atom 200006 need remove atom 200007 need remove atom 200012 need remove atom 200013 need remove atom 200026 need remove atom 200034 need remove atom 200042 need remove atom 200043 need remove atom 200048 need remove atom 200049 need remove atom 200062 need remove atom 200070 need remove atom 200078 need remove atom 200079 need remove atom 200084 need remove atom 200085 need remove atom 200098 need remove atom 200106 need remove atom 200114 need remove atom 200115 need remove atom 200120 need remove atom 200121 need remove atom 200134 need remove atom 200142 need remove atom 200150 need remove atom 200151 need remove atom 200156 need remove atom 200157 need remove atom 200170 need remove atom 200178 need remove atom 200186 need remove atom 200187 need remove atom 200192 need remove atom 200193 need remove atom 200206 need remove atom 200214 need remove atom 200222 need remove atom 200223 need remove atom 200228 need remove atom 200229 need remove atom 200242 need remove atom 200250 need remove atom 200258 need remove atom 200259 need remove atom 200264 need remove atom 200265 need remove atom 200278 need remove atom 200286 need remove atom 200294 need remove atom 200295 need remove atom 200300 need remove atom 200301 need remove atom 200314 need remove atom 200322 need remove atom 200330 need remove atom 200331 need remove atom 200336 need remove atom 200337 need remove atom 200350 need remove atom 200358 need remove atom 200366 need remove atom 200367 need remove atom 200372 need remove atom 200373 need remove atom 200386 need remove atom 200394 need remove atom 200402 need remove atom 200403 need remove atom 200408 need remove atom 200409 need remove atom 200422 need remove atom 200430 need remove atom 200438 need remove atom 200439 need remove atom 200444 need remove atom 200445 need remove atom 200458 need remove atom 200466 need remove atom 200474 need remove atom 200475 need remove atom 200480 need remove atom 200481 need remove atom 200494 need remove atom 200502 need remove atom 200510 need remove atom 200511 need remove atom 200516 need remove atom 200517 need remove atom 200530 need remove atom 200538 need remove atom 200546 need remove atom 200547 need remove atom 200552 need remove atom 200553 need remove atom 200566 need remove atom 200574 need remove atom 200582 need remove atom 200583 need remove atom 200588 need remove atom 200589 need remove atom 200602 need remove atom 200610 need remove atom 200618 need remove atom 200619 need remove atom 200624 need remove atom 200625 need remove atom 200638 need remove atom 200646 need remove atom 200654 need remove atom 200655 need remove atom 200660 need remove atom 200661 need remove atom 200674 need remove atom 200682 need remove atom 200690 need remove atom 200691 need remove atom 200696 need remove atom 200697 need remove atom 200710 need remove atom 200718 need remove atom 200726 need remove atom 200727 need remove atom 200732 need remove atom 200733 need remove atom 200746 need remove atom 200754 need remove atom 200762 need remove atom 200763 need remove atom 200768 need remove atom 200769 need remove atom 200782 need remove atom 200790 need remove atom 200798 need remove atom 200799 need remove atom 200804 need remove atom 200805 need remove atom 200818 need remove atom 200826 need remove atom 200834 need remove atom 200835 need remove atom 200840 need remove atom 200841 need remove atom 200854 need remove atom 200862 need remove atom 200870 need remove atom 200871 need remove atom 200876 need remove atom 200877 need remove atom 200890 need remove atom 200898 need remove atom 200906 need remove atom 200907 need remove atom 200912 need remove atom 200913 need remove atom 200926 need remove atom 200934 need remove atom 200942 need remove atom 200943 need remove atom 200948 need remove atom 200949 need remove atom 200962 need remove atom 200970 need remove atom 200978 need remove atom 200979 need remove atom 200984 need remove atom 200985 need remove atom 200998 need remove atom 201006 need remove atom 201014 need remove atom 201015 need remove atom 201020 need remove atom 201021 need remove atom 201034 need remove atom 201042 need remove atom 201050 need remove atom 201051 need remove atom 201056 need remove atom 201057 need remove atom 201070 need remove atom 201078 need remove atom 201086 need remove atom 201087 need remove atom 201092 need remove atom 201093 need remove atom 201106 need remove atom 201114 need remove atom 201122 need remove atom 201123 need remove atom 201128 need remove atom 201129 need remove atom 201142 need remove atom 201150 need remove atom 201158 need remove atom 201159 need remove atom 201164 need remove atom 201165 need remove atom 201178 need remove atom 201186 need remove atom 201194 need remove atom 201195 need remove atom 201200 need remove atom 201201 need remove atom 201214 need remove atom 201222 need remove atom 201230 need remove atom 201231 need remove atom 201236 need remove atom 201237 need remove atom 201250 need remove atom 201258 need remove atom 201266 need remove atom 201267 need remove atom 201272 need remove atom 201273 need remove atom 201286 need remove atom 201294 need remove atom 201302 need remove atom 201303 need remove atom 201308 need remove atom 201309 need remove atom 201322 need remove atom 201330 need remove atom 201338 need remove atom 201339 need remove atom 201344 need remove atom 201345 need remove atom 201358 need remove atom 201366 need remove atom 201374 need remove atom 201375 need remove atom 201380 need remove atom 201381 need remove atom 201394 need remove atom 201402 need remove atom 201410 need remove atom 201411 need remove atom 201416 need remove atom 201417 need remove atom 201430 need remove atom 201438 need remove atom 201446 need remove atom 201447 need remove atom 201452 need remove atom 201453 need remove atom 201466 need remove atom 201474 need remove atom 201482 need remove atom 201483 need remove atom 201488 need remove atom 201489 need remove atom 201502 need remove atom 201510 need remove atom 201518 need remove atom 201519 need remove atom 201524 need remove atom 201525 need remove atom 201538 need remove atom 201546 need remove atom 201554 need remove atom 201555 need remove atom 201560 need remove atom 201561 need remove atom 201574 need remove atom 201582 need remove atom 201590 need remove atom 201591 need remove atom 201596 need remove atom 201597 need remove atom 201610 need remove atom 201618 need remove atom 201626 need remove atom 201627 need remove atom 201632 need remove atom 201633 need remove atom 201646 need remove atom 201654 need remove atom 201662 need remove atom 201663 need remove atom 201668 need remove atom 201669 need remove atom 201682 need remove atom 201690 need remove atom 201698 need remove atom 201699 need remove atom 201704 need remove atom 201705 need remove atom 201718 need remove atom 201726 need remove atom 201734 need remove atom 201735 need remove atom 201740 need remove atom 201741 need remove atom 201754 need remove atom 201762 need remove atom 201770 need remove atom 201771 need remove atom 201776 need remove atom 201777 need remove atom 201790 need remove atom 201798 need remove atom 201806 need remove atom 201807 need remove atom 201812 need remove atom 201813 need remove atom 201826 need remove atom 201834 need remove atom 201842 need remove atom 201843 need remove atom 201848 need remove atom 201849 need remove atom 201862 need remove atom 201870 need remove atom 201878 need remove atom 201879 need remove atom 201884 need remove atom 201885 need remove atom 201898 need remove atom 201906 need remove atom 201914 need remove atom 201915 need remove atom 201920 need remove atom 201921 need remove atom 201934 need remove atom 201942 need remove atom 201950 need remove atom 201951 need remove atom 201956 need remove atom 201957 need remove atom 201970 need remove atom 201978 need remove atom 201986 need remove atom 201987 need remove atom 201992 need remove atom 201993 need remove atom 202006 need remove atom 202014 need remove atom 202022 need remove atom 202023 need remove atom 202028 need remove atom 202029 need remove atom 202042 need remove atom 202050 need remove atom 202058 need remove atom 202059 need remove atom 202064 need remove atom 202065 need remove atom 202078 need remove atom 202086 need remove atom 202094 need remove atom 202095 need remove atom 202100 need remove atom 202101 need remove atom 202114 need remove atom 202122 need remove atom 202130 need remove atom 202131 need remove atom 202136 need remove atom 202137 need remove atom 202150 need remove atom 202158 need remove atom 202166 need remove atom 202167 need remove atom 202172 need remove atom 202173 need remove atom 202186 need remove atom 202194 need remove atom 202202 need remove atom 202203 need remove atom 202208 need remove atom 202209 need remove atom 202222 need remove atom 202230 need remove atom 202238 need remove atom 202239 need remove atom 202244 need remove atom 202245 need remove atom 202258 need remove atom 202266 need remove atom 202274 need remove atom 202275 need remove atom 202280 need remove atom 202281 need remove atom 202294 need remove atom 202302 need remove atom 202310 need remove atom 202311 need remove atom 202316 need remove atom 202317 need remove atom 202330 need remove atom 202338 need remove atom 202346 need remove atom 202347 need remove atom 202352 need remove atom 202353 need remove atom 202366 need remove atom 202374 need remove atom 202382 need remove atom 202383 need remove atom 202388 need remove atom 202389 need remove atom 202402 need remove atom 202410 need remove atom 202418 need remove atom 202419 need remove atom 202424 need remove atom 202425 need remove atom 202438 need remove atom 202446 need remove atom 202454 need remove atom 202455 need remove atom 202460 need remove atom 202461 need remove atom 202474 need remove atom 202482 need remove atom 202490 need remove atom 202491 need remove atom 202496 need remove atom 202497 need remove atom 202510 need remove atom 202518 need remove atom 202526 need remove atom 202527 need remove atom 202532 need remove atom 202533 need remove atom 202546 need remove atom 202554 need remove atom 202562 need remove atom 202563 need remove atom 202568 need remove atom 202569 need remove atom 202582 need remove atom 202590 need remove atom 202598 need remove atom 202599 need remove atom 202604 need remove atom 202605 need remove atom 202618 need remove atom 202626 need remove atom 202634 need remove atom 202635 need remove atom 202640 need remove atom 202641 need remove atom 202654 need remove atom 202662 need remove atom 202670 need remove atom 202671 need remove atom 202676 need remove atom 202677 need remove atom 202690 need remove atom 202698 need remove atom 202706 need remove atom 202707 need remove atom 202712 need remove atom 202713 need remove atom 202726 need remove atom 202734 need remove atom 202742 need remove atom 202743 need remove atom 202748 need remove atom 202749 need remove atom 202762 need remove atom 202770 need remove atom 202778 need remove atom 202779 need remove atom 202784 need remove atom 202785 need remove atom 202798 need remove atom 202806 need remove atom 202814 need remove atom 202815 need remove atom 202820 need remove atom 202821 need remove atom 202834 need remove atom 202842 need remove atom 202850 need remove atom 202851 need remove atom 202856 need remove atom 202857 need remove atom 202870 need remove atom 202878 need remove atom 202886 need remove atom 202887 need remove atom 202892 need remove atom 202893 need remove atom 202906 need remove atom 202914 need remove atom 202922 need remove atom 202923 need remove atom 202928 need remove atom 202929 need remove atom 202942 need remove atom 202950 need remove atom 202958 need remove atom 202959 need remove atom 202964 need remove atom 202965 need remove atom 202978 need remove atom 202986 need remove atom 202994 need remove atom 202995 need remove atom 203000 need remove atom 203001 need remove atom 203014 need remove atom 203022 need remove atom 203030 need remove atom 203031 need remove atom 203036 need remove atom 203037 need remove atom 203050 need remove atom 203058 need remove atom 203066 need remove atom 203067 need remove atom 203072 need remove atom 203073 need remove atom 203086 need remove atom 203094 need remove atom 203102 need remove atom 203103 need remove atom 203108 need remove atom 203109 need remove atom 203122 need remove atom 203130 need remove atom 203138 need remove atom 203139 need remove atom 203144 need remove atom 203145 need remove atom 203158 need remove atom 203166 need remove atom 203174 need remove atom 203175 need remove atom 203180 need remove atom 203181 need remove atom 203194 need remove atom 203202 need remove atom 203210 need remove atom 203211 need remove atom 203216 need remove atom 203217 need remove atom 203230 need remove atom 203238 need remove atom 203246 need remove atom 203247 need remove atom 203252 need remove atom 203253 need remove atom 203266 need remove atom 203274 need remove atom 203282 need remove atom 203283 need remove atom 203288 need remove atom 203289 need remove atom 203302 need remove atom 203310 need remove atom 203318 need remove atom 203319 need remove atom 203324 need remove atom 203325 need remove atom 203338 need remove atom 203346 need remove atom 203354 need remove atom 203355 need remove atom 203360 need remove atom 203361 need remove atom 203374 need remove atom 203382 need remove atom 203390 need remove atom 203391 need remove atom 203396 need remove atom 203397 need remove atom 203410 need remove atom 203418 need remove atom 203426 need remove atom 203427 need remove atom 203432 need remove atom 203433 need remove atom 203446 need remove atom 203454 need remove atom 203462 need remove atom 203463 need remove atom 203468 need remove atom 203469 need remove atom 203482 need remove atom 203490 need remove atom 203498 need remove atom 203499 need remove atom 203504 need remove atom 203505 need remove atom 203518 need remove atom 203526 need remove atom 203534 need remove atom 203535 need remove atom 203540 need remove atom 203541 need remove atom 203554 need remove atom 203562 need remove atom 203570 need remove atom 203571 need remove atom 203576 need remove atom 203577 need remove atom 203590 need remove atom 203598 need remove atom 203606 need remove atom 203607 need remove atom 203612 need remove atom 203613 need remove atom 203626 need remove atom 203634 need remove atom 203642 need remove atom 203643 need remove atom 203648 need remove atom 203649 need remove atom 203662 need remove atom 203670 need remove atom 203678 need remove atom 203679 need remove atom 203684 need remove atom 203685 need remove atom 203698 need remove atom 203706 need remove atom 203714 need remove atom 203715 need remove atom 203720 need remove atom 203721 need remove atom 203734 need remove atom 203742 need remove atom 203750 need remove atom 203751 need remove atom 203756 need remove atom 203757 need remove atom 203770 need remove atom 203778 need remove atom 203786 need remove atom 203787 need remove atom 203792 need remove atom 203793 need remove atom 203806 need remove atom 203814 need remove atom 203822 need remove atom 203823 need remove atom 203828 need remove atom 203829 need 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= 4.5012743755e-01 1.4129126058e-01 2.4366212395e-01 dub= -4.7206795726e-01 1.4129437518e-01 -2.4809681064e-01 duc= 4.5012872180e-01 -1.4310137360e-01 2.4366290627e-01 [I] overall tilt ux= -9.2219539481e-01 3.1146023526e-06 -4.9175893459e-01 uy= 1.2842578989e-06 -2.8439263418e-01 7.8232780901e-07 [I] storedr[0]= -1.0969617729e-02 -9.0349920922e-04 -2.2169521830e-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 18:08:35 2023 CPU time spent: 35.463679 s {"realtime":5192.80,"usertime":17046.15,"systime":83.57,"memmax":318732,"memavg":0}