QStandardPaths: XDG_RUNTIME_DIR not set, defaulting to '/tmp/runtime-bwaters2' [I] MDFrame::initvars() [I] MDFrame::initparser() [I] EXEC setnolog [I] EXEC setoverwrite [I] ASSIGN dirname = output/lammps/in/dipole_ref [I] RUN dirname = output/lammps/in/dipole_ref [I] Begin Time = Fri Aug 25 13:20:52 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 2 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 17 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=4488 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.022727272727273 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.13636363636364 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 2.2727272727e-02 -0.0000000000e+00 -1.3636363636e-01 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=5.142272e+01 pxpb=0.000000e+00 pypb=7.608814e+01 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 532 need remove atom 553 need remove atom 664 need remove atom 671 need remove atom 673 need remove atom 685 need remove atom 796 need remove atom 803 need remove atom 805 need remove atom 817 need remove atom 928 need remove atom 935 need remove atom 937 need remove atom 949 need remove atom 1060 need remove atom 1067 need remove atom 1069 need remove atom 1081 need remove atom 1192 need remove atom 1199 need remove atom 1201 need remove atom 1213 need remove atom 1324 need remove atom 1331 need remove atom 1333 need remove atom 1345 need remove atom 1456 need remove atom 1463 need remove atom 1465 need remove atom 1477 need remove atom 1588 need remove atom 1595 need remove atom 1597 need remove atom 1609 need remove atom 2890 need remove atom 3009 need remove atom 3022 need remove atom 3141 need remove atom 3154 need remove atom 3273 need remove atom 3286 need remove atom 3405 need remove atom 3418 need remove atom 3537 need remove atom 3550 need remove atom 3669 need remove atom 3682 need remove atom 3801 need remove atom 3814 need remove atom 3933 need remove atom 3946 [I] need removenum=51 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3621741165e-01 7.4474581854e-02 -3.8244254823e-01 dub= -2.4769259067e-01 7.4476137395e-02 3.8909966029e-01 duc= 2.3621809502e-01 -7.5408468672e-02 -3.8244377951e-01 [I] overall tilt ux= -4.8391000232e-01 1.5555403867e-06 7.7154220852e-01 uy= 6.8337113429e-07 -1.4988305053e-01 -1.2312748902e-06 [I] storedr[0]= -7.2861880949e-03 -2.5666373804e-04 9.0688750300e-04 [I] originally 4488 atoms [I] insert 0 atoms [I] now 4488 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 4488 atoms [I] remove 51 atoms [I] now 4437 atoms [I] NP=4437 n=4437 [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 = Fri Aug 25 13:20:52 2023 CPU time spent: 0.376098 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 = Fri Aug 25 13:40:07 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [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) = 26 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 1 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=10296 [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) = -0.13636363636364 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [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 -1.3636363636e-01 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=7.713408e+01 pxpb=0.000000e+00 pypb=1.163701e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 4396 need remove atom 4411 need remove atom 4427 need remove atom 4430 need remove atom 4443 need remove atom 4446 need remove atom 4528 need remove atom 4543 need remove atom 4559 need remove atom 4562 need remove atom 4575 need remove atom 4578 need remove atom 4660 need remove atom 4675 need remove atom 4691 need remove atom 4694 need remove atom 4707 need remove atom 4710 need remove atom 4792 need remove atom 4807 need remove atom 4823 need remove atom 4826 need remove atom 4839 need remove atom 4842 need remove atom 4924 need remove atom 4939 need remove atom 4955 need remove atom 4958 need remove atom 4971 need remove atom 4974 need remove atom 5056 need remove atom 5071 need remove atom 5087 need remove atom 5090 need remove atom 5103 need remove atom 5106 need remove atom 5188 need remove atom 5203 need remove atom 5219 need remove atom 5222 need remove atom 5235 need remove atom 5238 need remove atom 5320 need remove atom 5335 need remove atom 5351 need remove atom 5354 need remove atom 5367 need remove atom 5370 need remove atom 5452 need remove atom 5467 need remove atom 5483 need remove atom 5486 need remove atom 5499 need remove atom 5502 need remove atom 5584 need remove atom 5599 need remove atom 5615 need remove atom 5618 need remove atom 5631 need remove atom 5634 need remove atom 5716 need remove atom 5731 need remove atom 5747 need remove atom 5750 need remove atom 5763 need remove atom 5766 need remove atom 5848 need remove atom 5863 need remove atom 5879 need remove atom 5882 need remove atom 5895 need remove atom 5898 need remove atom 5980 need remove atom 5995 need remove atom 6011 need remove atom 6014 need remove atom 6027 need remove atom 6030 [I] need removenum=78 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3738521514e-01 7.4075913338e-02 -3.8574411452e-01 dub= -2.4898657987e-01 7.4077611722e-02 3.9289196905e-01 duc= 2.3738588822e-01 -7.5038564988e-02 -3.8574535151e-01 [I] overall tilt ux= -4.8637179501e-01 1.6983832963e-06 7.7863608358e-01 uy= 6.7308273191e-07 -1.4911447833e-01 -1.2369879135e-06 [I] storedr[0]= -2.6737092058e-02 -3.9687068069e-04 -5.9835739397e-02 [I] originally 10296 atoms [I] insert 0 atoms [I] now 10296 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 10296 atoms [I] remove 78 atoms [I] now 10218 atoms [I] NP=10218 n=10218 [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 = Fri Aug 25 13:40:08 2023 CPU time spent: 0.865591 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 = Fri Aug 25 13:46:15 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [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) = 26 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=20592 [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) = -0.068181818181818 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [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 -6.8181818182e-02 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=7.713408e+01 pxpb=0.000000e+00 pypb=1.163701e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 8752 need remove atom 8767 need remove atom 8783 need remove atom 8786 need remove atom 8799 need remove atom 8802 need remove atom 8884 need remove atom 8899 need remove atom 8915 need remove atom 8918 need remove atom 8931 need remove atom 8934 need remove atom 9016 need remove atom 9031 need remove atom 9047 need remove atom 9050 need remove atom 9063 need remove atom 9066 need remove atom 9148 need remove atom 9163 need remove atom 9179 need remove atom 9182 need remove atom 9195 need remove atom 9198 need remove atom 9280 need remove atom 9295 need remove atom 9311 need remove atom 9314 need remove atom 9327 need remove atom 9330 need remove atom 9412 need remove atom 9427 need remove atom 9443 need remove atom 9446 need remove atom 9459 need remove atom 9462 need remove atom 9544 need remove atom 9559 need remove atom 9575 need remove atom 9578 need remove atom 9591 need remove atom 9594 need remove atom 9676 need remove atom 9691 need remove atom 9707 need remove atom 9710 need remove atom 9723 need remove atom 9726 need remove atom 9808 need remove atom 9823 need remove atom 9839 need remove atom 9842 need remove atom 9855 need remove atom 9858 need remove atom 9940 need remove atom 9955 need remove atom 9971 need remove atom 9974 need remove atom 9987 need remove atom 9990 need remove atom 10072 need remove atom 10087 need remove atom 10103 need remove atom 10106 need remove atom 10119 need remove atom 10122 need remove atom 10204 need remove atom 10219 need remove atom 10235 need remove atom 10238 need remove atom 10251 need remove atom 10254 need remove atom 10336 need remove atom 10351 need remove atom 10367 need remove atom 10370 need remove atom 10383 need remove atom 10386 need remove atom 10468 need remove atom 10483 need remove atom 10499 need remove atom 10502 need remove atom 10515 need remove atom 10518 need remove atom 10600 need remove atom 10615 need remove atom 10631 need remove atom 10634 need remove atom 10647 need remove atom 10650 need remove atom 10732 need remove atom 10747 need remove atom 10763 need remove atom 10766 need remove atom 10779 need remove atom 10782 need remove atom 10864 need remove atom 10879 need remove atom 10895 need remove atom 10898 need remove atom 10911 need remove atom 10914 need remove atom 10996 need remove atom 11011 need remove atom 11027 need remove atom 11030 need remove atom 11043 need remove atom 11046 need remove atom 11128 need remove atom 11143 need remove atom 11159 need remove atom 11162 need remove atom 11175 need remove atom 11178 need remove atom 11260 need remove atom 11275 need remove atom 11291 need remove atom 11294 need remove atom 11307 need remove atom 11310 need remove atom 11392 need remove atom 11407 need remove atom 11423 need remove atom 11426 need remove atom 11439 need remove atom 11442 need remove atom 11524 need remove atom 11539 need remove atom 11555 need remove atom 11558 need remove atom 11571 need remove atom 11574 need remove atom 11656 need remove atom 11671 need remove atom 11687 need remove atom 11690 need remove atom 11703 need remove atom 11706 need remove atom 11788 need remove atom 11803 need remove atom 11819 need remove atom 11822 need remove atom 11835 need remove atom 11838 need remove atom 11920 need remove atom 11935 need remove atom 11951 need remove atom 11954 need remove atom 11967 need remove atom 11970 need remove atom 12052 need remove atom 12067 need remove atom 12083 need remove atom 12086 need remove atom 12099 need remove atom 12102 [I] need removenum=156 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3738521514e-01 7.4075913338e-02 -3.8574411452e-01 dub= -2.4898657987e-01 7.4077611722e-02 3.9289196905e-01 duc= 2.3738588822e-01 -7.5038564988e-02 -3.8574535151e-01 [I] overall tilt ux= -4.8637179501e-01 1.6983832963e-06 7.7863608358e-01 uy= 6.7308273191e-07 -1.4911447833e-01 -1.2369879135e-06 [I] storedr[0]= -2.6737092058e-02 -3.9687068069e-04 -5.9835739397e-02 [I] originally 20592 atoms [I] insert 0 atoms [I] now 20592 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 20592 atoms [I] remove 156 atoms [I] now 20436 atoms [I] NP=20436 n=20436 [I] ASSIGN finalcnfile = dipole_2.0.lammps [I] EXEC writeLAMMPS [I] FILEOPEN dipole_2.0.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE dipole_2.0.lammps [W] *********************************************** [W] * H is reoriented to upper triangular matrix! * [W] *********************************************** [I] writevelocity=0 [I] ASSIGN color00 = red [I] ASSIGN color01 = blue [I] ASSIGN color02 = green [I] ASSIGN color03 = magenta [I] ASSIGN color04 = cyan [I] ASSIGN color05 = purple [I] ASSIGN color06 = gray80 [I] ASSIGN color07 = white [I] ASSIGN atomradius = 0.67 [I] ASSIGN bondradius = 0.3 [I] ASSIGN bondlength = 0 [I] ASSIGN atomcolor = cyan [I] ASSIGN highlightcolor = purple [I] ASSIGN bondcolor = red [I] ASSIGN backgroundcolor = gray [I] ASSIGN fixatomcolor = yellow [I] ASSIGN plotfreq = 10 [I] ASSIGN rotateangles = 0 [I] ASSIGN rotateangles(1) = 0 [I] ASSIGN rotateangles(2) = 0 [I] ASSIGN rotateangles(3) = 1.2 [I] ASSIGN win_width = 500 [I] ASSIGN win_height = 500 [I] EXEC openwin [I] EXEC reversergb [I] EXEC alloccolors [W] No window to allocate color for! [I] EXEC rotate [W] No window to rotate for! [I] EXEC saverot [W] No window to rotate for! [I] ASSIGN NIC = 100 [I] ASSIGN NNM = 100 [I] ASSIGN plot_color_axis = 2 [I] EXEC refreshnnlist [I] ASSIGN NCS = 8 [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] ASSIGN finalcnfile = topol.cn [I] EXEC writecn [I] FILEOPEN topol.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE topol.cn [I] ASSIGN plot_color_windows = 2 [I] ASSIGN plot_color_windows(1) = 0.2 [I] ASSIGN plot_color_windows(2) = 4 [I] ASSIGN plot_color_windows(3) = 0 [I] ASSIGN plot_color_windows(4) = 4 [I] ASSIGN plot_color_windows(5) = 20 [I] ASSIGN plot_color_windows(6) = 7 [I] EXEC plot [I] ASSIGN conj_ftol = 1e-07 [I] ASSIGN conj_fevalmax = 3000 [I] ASSIGN conj_fixbox = 1 [I] ASSIGN conj_dfpred = 0.0001 [I] ASSIGN stressmul = 0 [I] EXEC relax [I] Relax [I] Empty potential [I] relax: 1st potential call finished. [I] ############################################################ [I] iteration neval energy (eV) |gradient|^2 (eV^2) [I] ############################################################ 0 1 0.00000000000000e+00 0.00000000000000e+00 conj_f = 0 [I] ASSIGN finalcnfile = relaxed_b01_70_b02_50.lammps [I] EXEC calcentralsymmetry [I] ASSIGN writeall = 1 [I] EXEC writecn [I] FILEOPEN relaxed_b01_70_b02_50.lammps Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] EXEC writeLAMMPS [I] FILEOPEN relaxed_b01_70_b02_50.lammps data file MD++ -> LAMMPS dump file LAMMPS --> MD++ [I] WRITEFILE relaxed_b01_70_b02_50.lammps [I] writevelocity=0 [I] End Time = Fri Aug 25 13:46:17 2023 CPU time spent: 1.757147 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 = Fri Aug 25 13:56:10 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [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) = 34 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=35904 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.011363636363636 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.068181818181818 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 1.1363636364e-02 -0.0000000000e+00 -6.8181818182e-02 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=1.028454e+02 pxpb=0.000000e+00 pypb=1.521763e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 11352 need remove atom 11357 need remove atom 11363 need remove atom 11375 need remove atom 11377 need remove atom 11389 need remove atom 11484 need remove atom 11489 need remove atom 11495 need remove atom 11507 need remove atom 11509 need remove atom 11521 need remove atom 11616 need remove atom 11621 need remove atom 11627 need remove atom 11639 need remove atom 11641 need remove atom 11653 need remove atom 11748 need remove atom 11753 need remove atom 11759 need remove atom 11771 need remove atom 11773 need remove atom 11785 need remove atom 11880 need remove atom 11885 need remove atom 11891 need remove atom 11903 need remove atom 11905 need remove atom 11917 need remove atom 12012 need remove atom 12017 need remove atom 12023 need remove atom 12035 need remove atom 12037 need remove atom 12049 need remove atom 12144 need remove atom 12149 need remove atom 12155 need remove atom 12167 need remove atom 12169 need remove atom 12181 need remove atom 12276 need remove atom 12281 need remove atom 12287 need remove atom 12299 need remove atom 12301 need remove atom 12313 need remove atom 12408 need remove atom 12413 need remove atom 12419 need remove atom 12431 need remove atom 12433 need remove atom 12445 need remove atom 12540 need remove atom 12545 need remove atom 12551 need remove atom 12563 need remove atom 12565 need remove atom 12577 need remove atom 12672 need remove atom 12677 need remove atom 12683 need remove atom 12695 need remove atom 12697 need remove atom 12709 need remove atom 12804 need remove atom 12809 need remove atom 12815 need remove atom 12827 need remove atom 12829 need remove atom 12841 need remove atom 12936 need remove atom 12941 need remove atom 12947 need remove atom 12959 need remove atom 12961 need remove atom 12973 need remove atom 13068 need remove atom 13073 need remove atom 13079 need remove atom 13091 need remove atom 13093 need remove atom 13105 need remove atom 13200 need remove atom 13205 need remove atom 13211 need remove atom 13223 need remove atom 13225 need remove atom 13237 need remove atom 13332 need remove atom 13337 need remove atom 13343 need remove atom 13355 need remove atom 13357 need remove atom 13369 need remove atom 13464 need remove atom 13469 need remove atom 13475 need remove atom 13487 need remove atom 13489 need remove atom 13501 need remove atom 13596 need remove atom 13601 need remove atom 13607 need remove atom 13619 need remove atom 13621 need remove atom 13633 need remove atom 13728 need remove atom 13733 need remove atom 13739 need remove atom 13751 need remove atom 13753 need remove atom 13765 need remove atom 13860 need remove atom 13865 need remove atom 13871 need remove atom 13883 need remove atom 13885 need remove atom 13897 need remove atom 13992 need remove atom 13997 need remove atom 14003 need remove atom 14015 need remove atom 14017 need remove atom 14029 need remove atom 14124 need remove atom 14129 need remove atom 14135 need remove atom 14147 need remove atom 14149 need remove atom 14161 need remove atom 14256 need remove atom 14261 need remove atom 14267 need remove atom 14279 need remove atom 14281 need remove atom 14293 need remove atom 14388 need remove atom 14393 need remove atom 14399 need remove atom 14411 need remove atom 14413 need remove atom 14425 need remove atom 14520 need remove atom 14525 need remove atom 14531 need remove atom 14543 need remove atom 14545 need remove atom 14557 need remove atom 14652 need remove atom 14657 need remove atom 14663 need remove atom 14675 need remove atom 14677 need remove atom 14689 need remove atom 14784 need remove atom 14789 need remove atom 14795 need remove atom 14807 need remove atom 14809 need remove atom 14821 need remove atom 14916 need remove atom 14921 need remove atom 14927 need remove atom 14939 need remove atom 14941 need remove atom 14953 need remove atom 15048 need remove atom 15053 need remove atom 15059 need remove atom 15071 need remove atom 15073 need remove atom 15085 need remove atom 15180 need remove atom 15185 need remove atom 15191 need remove atom 15203 need remove atom 15205 need remove atom 15217 need remove atom 15312 need remove atom 15317 need remove atom 15323 need remove atom 15335 need remove atom 15337 need remove atom 15349 need remove atom 15444 need remove atom 15449 need remove atom 15455 need remove atom 15467 need remove atom 15469 need remove atom 15481 need remove atom 15576 need remove atom 15581 need remove atom 15587 need remove atom 15599 need remove atom 15601 need remove atom 15613 need remove atom 15708 need remove atom 15713 need remove atom 15719 need remove atom 15731 need remove atom 15733 need remove atom 15745 [I] need removenum=204 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3621741165e-01 7.4474581854e-02 -3.8244254823e-01 dub= -2.4769259067e-01 7.4476137395e-02 3.8909966029e-01 duc= 2.3621809502e-01 -7.5408468672e-02 -3.8244377951e-01 [I] overall tilt ux= -4.8391000232e-01 1.5555403868e-06 7.7154220852e-01 uy= 6.8337113429e-07 -1.4988305053e-01 -1.2312748902e-06 [I] storedr[0]= -2.5433205002e-02 -4.4783135947e-04 -6.8772543703e-02 [I] originally 35904 atoms [I] insert 0 atoms [I] now 35904 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 35904 atoms [I] remove 204 atoms [I] now 35700 atoms [I] NP=35700 n=35700 [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 = Fri Aug 25 13:56:14 2023 CPU time spent: 3.059682 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 = Fri Aug 25 14:18:03 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [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) = 43 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 2 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=56760 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0090909090909091 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.068181818181818 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 9.0909090909e-03 -0.0000000000e+00 -6.8181818182e-02 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=1.285568e+02 pxpb=0.000000e+00 pypb=1.924582e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 25648 need remove atom 25664 need remove atom 25679 need remove atom 25695 need remove atom 25698 need remove atom 25711 need remove atom 25780 need remove atom 25796 need remove atom 25811 need remove atom 25827 need remove atom 25830 need remove atom 25843 need remove atom 25912 need remove atom 25928 need remove atom 25943 need remove atom 25959 need remove atom 25962 need remove atom 25975 need remove atom 26044 need remove atom 26060 need remove atom 26075 need remove atom 26091 need remove atom 26094 need remove atom 26107 need remove atom 26176 need remove atom 26192 need remove atom 26207 need remove atom 26223 need remove atom 26226 need remove atom 26239 need remove atom 26308 need remove atom 26324 need remove atom 26339 need remove atom 26355 need remove atom 26358 need remove atom 26371 need remove atom 26440 need remove atom 26456 need remove atom 26471 need remove atom 26487 need remove atom 26490 need remove atom 26503 need remove atom 26572 need remove atom 26588 need remove atom 26603 need remove atom 26619 need remove atom 26622 need remove atom 26635 need remove atom 26704 need remove atom 26720 need remove atom 26735 need remove atom 26751 need remove atom 26754 need remove atom 26767 need remove atom 26836 need remove atom 26852 need remove atom 26867 need remove atom 26883 need remove atom 26886 need remove atom 26899 need remove atom 26968 need remove atom 26984 need remove atom 26999 need remove atom 27015 need remove atom 27018 need remove atom 27031 need remove atom 27100 need remove atom 27116 need remove atom 27131 need remove atom 27147 need remove atom 27150 need remove atom 27163 need remove atom 27232 need remove atom 27248 need remove atom 27263 need remove atom 27279 need remove atom 27282 need remove atom 27295 need remove atom 27364 need remove atom 27380 need remove atom 27395 need remove atom 27411 need remove atom 27414 need remove atom 27427 need remove atom 27496 need remove atom 27512 need remove atom 27527 need remove atom 27543 need remove atom 27546 need remove atom 27559 need remove atom 27628 need remove atom 27644 need remove atom 27659 need remove atom 27675 need remove atom 27678 need remove atom 27691 need remove atom 27760 need remove atom 27776 need remove atom 27791 need remove atom 27807 need remove atom 27810 need remove atom 27823 need remove atom 27892 need remove atom 27908 need remove atom 27923 need remove atom 27939 need remove atom 27942 need remove atom 27955 need remove atom 28024 need remove atom 28040 need remove atom 28055 need remove atom 28071 need remove atom 28074 need remove atom 28087 need remove atom 28156 need remove atom 28172 need remove atom 28187 need remove atom 28203 need remove atom 28206 need remove atom 28219 need remove atom 28288 need remove atom 28304 need remove atom 28319 need remove atom 28335 need remove atom 28338 need remove atom 28351 need remove atom 28420 need remove atom 28436 need remove atom 28451 need remove atom 28467 need remove atom 28470 need remove atom 28483 need remove atom 28552 need remove atom 28568 need remove atom 28583 need remove atom 28599 need remove atom 28602 need remove atom 28615 need remove atom 28684 need remove atom 28700 need remove atom 28715 need remove atom 28731 need remove atom 28734 need remove atom 28747 need remove atom 28816 need remove atom 28832 need remove atom 28847 need remove atom 28863 need remove atom 28866 need remove atom 28879 need remove atom 28948 need remove atom 28964 need remove atom 28979 need remove atom 28995 need remove atom 28998 need remove atom 29011 need remove atom 29080 need remove atom 29096 need remove atom 29111 need remove atom 29127 need remove atom 29130 need remove atom 29143 need remove atom 29212 need remove atom 29228 need remove atom 29243 need remove atom 29259 need remove atom 29262 need remove atom 29275 need remove atom 29344 need remove atom 29360 need remove atom 29375 need remove atom 29391 need remove atom 29394 need remove atom 29407 need remove atom 29476 need remove atom 29492 need remove atom 29507 need remove atom 29523 need remove atom 29526 need remove atom 29539 need remove atom 29608 need remove atom 29624 need remove atom 29639 need remove atom 29655 need remove atom 29658 need remove atom 29671 need remove atom 29740 need remove atom 29756 need remove atom 29771 need remove atom 29787 need remove atom 29790 need remove atom 29803 need remove atom 29872 need remove atom 29888 need remove atom 29903 need remove atom 29919 need remove atom 29922 need remove atom 29935 need remove atom 30004 need remove atom 30020 need remove atom 30035 need remove atom 30051 need remove atom 30054 need remove atom 30067 need remove atom 30136 need remove atom 30152 need remove atom 30167 need remove atom 30183 need remove atom 30186 need remove atom 30199 need remove atom 30268 need remove atom 30284 need remove atom 30299 need remove atom 30315 need remove atom 30318 need remove atom 30331 need remove atom 30400 need remove atom 30416 need remove atom 30431 need remove atom 30447 need remove atom 30450 need remove atom 30463 need remove atom 30532 need remove atom 30548 need remove atom 30563 need remove atom 30579 need remove atom 30582 need remove atom 30595 need remove atom 30664 need remove atom 30680 need remove atom 30695 need remove atom 30711 need remove atom 30714 need remove atom 30727 need remove atom 30796 need remove atom 30812 need remove atom 30827 need remove atom 30843 need remove atom 30846 need remove atom 30859 need remove atom 30928 need remove atom 30944 need remove atom 30959 need remove atom 30975 need remove atom 30978 need remove atom 30991 need remove atom 31060 need remove atom 31076 need remove atom 31091 need remove atom 31107 need remove atom 31110 need remove atom 31123 need remove atom 31208 need remove atom 31239 need remove atom 31242 need remove atom 31340 need remove atom 31371 need remove atom 31374 [I] need removenum=258 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3692359948e-01 7.4234540742e-02 -3.8443393074e-01 dub= -2.4847599381e-01 7.4236183290e-02 3.9138737803e-01 duc= 2.3692427670e-01 -7.5185761909e-02 -3.8443516554e-01 [I] overall tilt ux= -4.8539959329e-01 1.6425486368e-06 7.7582130876e-01 uy= 6.7721574856e-07 -1.4942030265e-01 -1.2348080933e-06 [I] storedr[0]= -2.2673333464e-02 -4.7199186973e-04 -6.1274948287e-02 [I] originally 56760 atoms [I] insert 0 atoms [I] now 56760 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 56760 atoms [I] remove 258 atoms [I] now 56502 atoms [I] NP=56502 n=56502 [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 = Fri Aug 25 14:18:08 2023 CPU time spent: 4.828203 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 = Fri Aug 25 14:46:51 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [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) = 43 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=85140 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0090909090909091 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.045454545454545 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 9.0909090909e-03 -0.0000000000e+00 -4.5454545455e-02 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=1.285568e+02 pxpb=0.000000e+00 pypb=1.924582e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 38452 need remove atom 38468 need remove atom 38483 need remove atom 38499 need remove atom 38502 need remove atom 38515 need remove atom 38584 need remove atom 38600 need remove atom 38615 need remove atom 38631 need remove atom 38634 need remove atom 38647 need remove atom 38716 need remove atom 38732 need remove atom 38747 need remove atom 38763 need remove atom 38766 need remove atom 38779 need remove atom 38848 need remove atom 38864 need remove atom 38879 need remove atom 38895 need remove atom 38898 need remove atom 38911 need remove atom 38980 need remove atom 38996 need remove atom 39011 need remove atom 39027 need remove atom 39030 need remove atom 39043 need remove atom 39112 need remove atom 39128 need remove atom 39143 need remove atom 39159 need remove atom 39162 need remove atom 39175 need remove atom 39244 need remove atom 39260 need remove atom 39275 need remove atom 39291 need remove atom 39294 need remove atom 39307 need remove atom 39376 need remove atom 39392 need remove atom 39407 need remove atom 39423 need remove atom 39426 need remove atom 39439 need remove atom 39508 need remove atom 39524 need remove atom 39539 need remove atom 39555 need remove atom 39558 need remove atom 39571 need remove atom 39640 need remove atom 39656 need remove atom 39671 need remove atom 39687 need remove atom 39690 need remove atom 39703 need remove atom 39772 need remove atom 39788 need remove atom 39803 need remove atom 39819 need remove atom 39822 need remove atom 39835 need remove atom 39904 need remove atom 39920 need remove atom 39935 need remove atom 39951 need remove atom 39954 need remove atom 39967 need remove atom 40036 need remove atom 40052 need remove atom 40067 need remove atom 40083 need remove atom 40086 need remove atom 40099 need remove atom 40168 need remove atom 40184 need remove atom 40199 need remove atom 40215 need remove atom 40218 need remove atom 40231 need remove atom 40300 need remove atom 40316 need remove atom 40331 need remove atom 40347 need remove atom 40350 need remove atom 40363 need remove atom 40432 need remove atom 40448 need remove atom 40463 need remove atom 40479 need remove atom 40482 need remove atom 40495 need remove atom 40564 need remove atom 40580 need remove atom 40595 need remove atom 40611 need remove atom 40614 need remove atom 40627 need remove atom 40696 need remove atom 40712 need remove atom 40727 need remove atom 40743 need remove atom 40746 need remove atom 40759 need remove atom 40828 need remove atom 40844 need remove atom 40859 need remove atom 40875 need remove atom 40878 need remove atom 40891 need remove atom 40960 need remove atom 40976 need remove atom 40991 need remove atom 41007 need remove atom 41010 need remove atom 41023 need remove atom 41092 need remove atom 41108 need remove atom 41123 need remove atom 41139 need remove atom 41142 need remove atom 41155 need remove atom 41224 need remove atom 41240 need remove atom 41255 need remove atom 41271 need remove atom 41274 need remove atom 41287 need remove atom 41356 need remove atom 41372 need remove atom 41387 need remove atom 41403 need remove atom 41406 need remove atom 41419 need remove atom 41488 need remove atom 41504 need remove atom 41519 need remove atom 41535 need remove atom 41538 need remove atom 41551 need remove atom 41620 need remove atom 41636 need remove atom 41651 need remove atom 41667 need remove atom 41670 need remove atom 41683 need remove atom 41752 need remove atom 41768 need remove atom 41783 need remove atom 41799 need remove atom 41802 need remove atom 41815 need remove atom 41884 need remove atom 41900 need remove atom 41915 need remove atom 41931 need remove atom 41934 need remove atom 41947 need remove atom 42016 need remove atom 42032 need remove atom 42047 need remove atom 42063 need remove atom 42066 need remove atom 42079 need remove atom 42148 need remove atom 42164 need remove atom 42179 need remove atom 42195 need remove atom 42198 need remove atom 42211 need remove atom 42280 need remove atom 42296 need remove atom 42311 need remove atom 42327 need remove atom 42330 need remove atom 42343 need remove atom 42412 need remove atom 42428 need remove atom 42443 need remove atom 42459 need remove atom 42462 need remove atom 42475 need remove atom 42544 need remove atom 42560 need remove atom 42575 need remove atom 42591 need remove atom 42594 need remove atom 42607 need remove atom 42676 need remove atom 42692 need remove atom 42707 need remove atom 42723 need remove atom 42726 need remove atom 42739 need remove atom 42808 need remove atom 42824 need remove atom 42839 need remove atom 42855 need remove atom 42858 need remove atom 42871 need remove atom 42940 need remove atom 42956 need remove atom 42971 need remove atom 42987 need remove atom 42990 need remove atom 43003 need remove atom 43072 need remove atom 43088 need remove atom 43103 need remove atom 43119 need remove atom 43122 need remove atom 43135 need remove atom 43204 need remove atom 43220 need remove atom 43235 need remove atom 43251 need remove atom 43254 need remove atom 43267 need remove atom 43336 need remove atom 43352 need remove atom 43367 need remove atom 43383 need remove atom 43386 need remove atom 43399 need remove atom 43468 need remove atom 43484 need remove atom 43499 need remove atom 43515 need remove atom 43518 need remove atom 43531 need remove atom 43600 need remove atom 43616 need remove atom 43631 need remove atom 43647 need remove atom 43650 need remove atom 43663 need remove atom 43732 need remove atom 43748 need remove atom 43763 need remove atom 43779 need remove atom 43782 need remove atom 43795 need remove atom 43864 need remove atom 43880 need remove atom 43895 need remove atom 43911 need remove atom 43914 need remove atom 43927 need remove atom 43996 need remove atom 44012 need remove atom 44027 need remove atom 44043 need remove atom 44046 need remove atom 44059 need remove atom 44128 need remove atom 44144 need remove atom 44159 need remove atom 44175 need remove atom 44178 need remove atom 44191 need remove atom 44260 need remove atom 44276 need remove atom 44291 need remove atom 44307 need remove atom 44310 need remove atom 44323 need remove atom 44392 need remove atom 44408 need remove atom 44423 need remove atom 44439 need remove atom 44442 need remove atom 44455 need remove atom 44524 need remove atom 44540 need remove atom 44555 need remove atom 44571 need remove atom 44574 need remove atom 44587 need remove atom 44656 need remove atom 44672 need remove atom 44687 need remove atom 44703 need remove atom 44706 need remove atom 44719 need remove atom 44788 need remove atom 44804 need remove atom 44819 need remove atom 44835 need remove atom 44838 need remove atom 44851 need remove atom 44920 need remove atom 44936 need remove atom 44951 need remove atom 44967 need remove atom 44970 need remove atom 44983 need remove atom 45052 need remove atom 45068 need remove atom 45083 need remove atom 45099 need remove atom 45102 need remove atom 45115 need remove atom 45184 need remove atom 45200 need remove atom 45215 need remove atom 45231 need remove atom 45234 need remove atom 45247 need remove atom 45316 need remove atom 45332 need remove atom 45347 need remove atom 45363 need remove atom 45366 need remove atom 45379 need remove atom 45448 need remove atom 45464 need remove atom 45479 need remove atom 45495 need remove atom 45498 need remove atom 45511 need remove atom 45580 need remove atom 45596 need remove atom 45611 need remove atom 45627 need remove atom 45630 need remove atom 45643 need remove atom 45712 need remove atom 45728 need remove atom 45743 need remove atom 45759 need remove atom 45762 need remove atom 45775 need remove atom 45844 need remove atom 45860 need remove atom 45875 need remove atom 45891 need remove atom 45894 need remove atom 45907 need remove atom 45976 need remove atom 45992 need remove atom 46007 need remove atom 46023 need remove atom 46026 need remove atom 46039 need remove atom 46108 need remove atom 46124 need remove atom 46139 need remove atom 46155 need remove atom 46158 need remove atom 46171 need remove atom 46240 need remove atom 46256 need remove atom 46271 need remove atom 46287 need remove atom 46290 need remove atom 46303 need remove atom 46372 need remove atom 46388 need remove atom 46403 need remove atom 46419 need remove atom 46422 need remove atom 46435 need remove atom 46504 need remove atom 46520 need remove atom 46535 need remove atom 46551 need remove atom 46554 need remove atom 46567 need remove atom 46636 need remove atom 46652 need remove atom 46667 need remove atom 46683 need remove atom 46686 need remove atom 46699 need remove atom 46784 need remove atom 46815 need remove atom 46818 need remove atom 46916 need remove atom 46947 need remove atom 46950 need remove atom 47048 need remove atom 47079 need remove atom 47082 [I] need removenum=387 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3692359948e-01 7.4234540742e-02 -3.8443393074e-01 dub= -2.4847599381e-01 7.4236183290e-02 3.9138737803e-01 duc= 2.3692427670e-01 -7.5185761909e-02 -3.8443516554e-01 [I] overall tilt ux= -4.8539959329e-01 1.6425486368e-06 7.7582130876e-01 uy= 6.7721574856e-07 -1.4942030265e-01 -1.2348080933e-06 [I] storedr[0]= -2.2673333464e-02 -4.7199186973e-04 -6.1274948287e-02 [I] originally 85140 atoms [I] insert 0 atoms [I] now 85140 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 85140 atoms [I] remove 387 atoms [I] now 84753 atoms [I] NP=84753 n=84753 [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 = Fri Aug 25 14:46:59 2023 CPU time spent: 7.249941 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 = Fri Aug 25 15:15:54 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [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) = 52 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=123552 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0075757575757576 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.045454545454545 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 7.5757575758e-03 -0.0000000000e+00 -4.5454545455e-02 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=1.542682e+02 pxpb=0.000000e+00 pypb=2.327402e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 46334 need remove atom 46337 need remove atom 46355 need remove atom 46466 need remove atom 46469 need remove atom 46487 need remove atom 46598 need remove atom 46601 need remove atom 46619 need remove atom 46728 need remove atom 46730 need remove atom 46733 need remove atom 46740 need remove atom 46751 need remove atom 46765 need remove atom 46860 need remove atom 46862 need remove atom 46865 need remove atom 46872 need remove atom 46883 need remove atom 46897 need remove atom 46992 need remove atom 46994 need remove atom 46997 need remove atom 47004 need remove atom 47015 need remove atom 47029 need remove atom 47124 need remove atom 47126 need remove atom 47129 need remove atom 47136 need remove atom 47147 need remove atom 47161 need remove atom 47256 need remove atom 47258 need remove atom 47261 need remove atom 47268 need remove atom 47279 need remove atom 47293 need remove atom 47388 need remove atom 47390 need remove atom 47393 need remove atom 47400 need remove atom 47411 need remove atom 47425 need remove atom 47520 need remove atom 47522 need remove atom 47525 need remove atom 47532 need remove atom 47543 need remove atom 47557 need remove atom 47652 need remove atom 47654 need remove atom 47657 need remove atom 47664 need remove atom 47675 need remove atom 47689 need remove atom 47784 need remove atom 47786 need remove atom 47789 need remove atom 47796 need remove atom 47807 need remove atom 47821 need remove atom 47916 need remove atom 47918 need remove atom 47921 need remove atom 47928 need remove atom 47939 need remove atom 47953 need remove atom 48048 need remove atom 48050 need remove atom 48053 need remove atom 48060 need remove atom 48071 need remove atom 48085 need remove atom 48180 need remove atom 48182 need remove atom 48185 need remove atom 48192 need remove atom 48203 need remove atom 48217 need remove atom 48312 need remove atom 48314 need remove atom 48317 need remove atom 48324 need remove atom 48335 need remove atom 48349 need remove atom 48444 need remove atom 48446 need remove atom 48449 need remove atom 48456 need remove atom 48467 need remove atom 48481 need remove atom 48576 need remove atom 48578 need remove atom 48581 need remove atom 48588 need remove atom 48599 need remove atom 48613 need remove atom 48708 need remove atom 48710 need remove atom 48713 need remove atom 48720 need remove atom 48731 need remove atom 48745 need remove atom 48840 need remove atom 48842 need remove atom 48845 need remove atom 48852 need remove atom 48863 need remove atom 48877 need remove atom 48972 need remove atom 48974 need remove atom 48977 need remove atom 48984 need remove atom 48995 need remove atom 49009 need remove atom 49104 need remove atom 49106 need remove atom 49109 need remove atom 49116 need remove atom 49127 need remove atom 49141 need remove atom 49236 need remove atom 49238 need remove atom 49241 need remove atom 49248 need remove atom 49259 need remove atom 49273 need remove atom 49368 need remove atom 49370 need remove atom 49373 need remove atom 49380 need remove atom 49391 need remove atom 49405 need remove atom 49500 need remove atom 49502 need remove atom 49505 need remove atom 49512 need remove atom 49523 need remove atom 49537 need remove atom 49632 need remove atom 49634 need remove atom 49637 need remove atom 49644 need remove atom 49655 need remove atom 49669 need remove atom 49764 need remove atom 49766 need remove atom 49769 need remove atom 49776 need remove atom 49787 need remove atom 49801 need remove atom 49896 need remove atom 49898 need remove atom 49901 need remove atom 49908 need remove atom 49919 need remove atom 49933 need remove atom 50028 need remove atom 50030 need remove atom 50033 need remove atom 50040 need remove atom 50051 need remove atom 50065 need remove atom 50160 need remove atom 50162 need remove atom 50165 need remove atom 50172 need remove atom 50183 need remove atom 50197 need remove atom 50292 need remove atom 50294 need remove atom 50297 need remove atom 50304 need remove atom 50315 need remove atom 50329 need remove atom 50424 need remove atom 50426 need remove atom 50429 need remove atom 50436 need remove atom 50447 need remove atom 50461 need remove atom 50556 need remove atom 50558 need remove atom 50561 need remove atom 50568 need remove atom 50579 need remove atom 50593 need remove atom 50688 need remove atom 50690 need remove atom 50693 need remove atom 50700 need remove atom 50711 need remove atom 50725 need remove atom 50820 need remove atom 50822 need remove atom 50825 need remove atom 50832 need remove atom 50843 need remove atom 50857 need remove atom 50952 need remove atom 50954 need remove atom 50957 need remove atom 50964 need remove atom 50975 need remove atom 50989 need remove atom 51084 need remove atom 51086 need remove atom 51089 need remove atom 51096 need remove atom 51107 need remove atom 51121 need remove atom 51216 need remove atom 51218 need remove atom 51221 need remove atom 51228 need remove atom 51239 need remove atom 51253 need remove atom 51348 need remove atom 51350 need remove atom 51353 need remove atom 51360 need remove atom 51371 need remove atom 51385 need remove atom 51480 need remove atom 51482 need remove atom 51485 need remove atom 51492 need remove atom 51503 need remove atom 51517 need remove atom 51612 need remove atom 51614 need remove atom 51617 need remove atom 51624 need remove atom 51635 need remove atom 51649 need remove atom 51744 need remove atom 51746 need remove atom 51749 need remove atom 51756 need remove atom 51767 need remove atom 51781 need remove atom 51876 need remove atom 51878 need remove atom 51881 need remove atom 51888 need remove atom 51899 need remove atom 51913 need remove atom 52008 need remove atom 52010 need remove atom 52013 need remove atom 52020 need remove atom 52031 need remove atom 52045 need remove atom 52140 need remove atom 52142 need remove atom 52145 need remove atom 52152 need remove atom 52163 need remove atom 52177 need remove atom 52272 need remove atom 52274 need remove atom 52277 need remove atom 52284 need remove atom 52295 need remove atom 52309 need remove atom 52404 need remove atom 52406 need remove atom 52409 need remove atom 52416 need remove atom 52427 need remove atom 52441 need remove atom 52536 need remove atom 52538 need remove atom 52541 need remove atom 52548 need remove atom 52559 need remove atom 52573 need remove atom 52668 need remove atom 52670 need remove atom 52673 need remove atom 52680 need remove atom 52691 need remove atom 52705 need remove atom 52800 need remove atom 52802 need remove atom 52805 need remove atom 52812 need remove atom 52823 need remove atom 52837 need remove atom 52932 need remove atom 52934 need remove atom 52937 need remove atom 52944 need remove atom 52955 need remove atom 52969 need remove atom 53064 need remove atom 53066 need remove atom 53069 need remove atom 53076 need remove atom 53087 need remove atom 53101 need remove atom 53196 need remove atom 53198 need remove atom 53201 need remove atom 53208 need remove atom 53219 need remove atom 53233 need remove atom 53328 need remove atom 53330 need remove atom 53333 need remove atom 53340 need remove atom 53351 need remove atom 53365 need remove atom 53460 need remove atom 53462 need remove atom 53465 need remove atom 53472 need remove atom 53483 need remove atom 53497 need remove atom 53592 need remove atom 53594 need remove atom 53597 need remove atom 53604 need remove atom 53615 need remove atom 53629 need remove atom 53724 need remove atom 53726 need remove atom 53729 need remove atom 53736 need remove atom 53747 need remove atom 53761 need remove atom 53856 need remove atom 53858 need remove atom 53861 need remove atom 53868 need remove atom 53879 need remove atom 53893 need remove atom 53988 need remove atom 53990 need remove atom 53993 need remove atom 54000 need remove atom 54011 need remove atom 54025 need remove atom 54120 need remove atom 54122 need remove atom 54125 need remove atom 54132 need remove atom 54143 need remove atom 54157 need remove atom 54252 need remove atom 54254 need remove atom 54257 need remove atom 54264 need remove atom 54275 need remove atom 54289 need remove atom 54384 need remove atom 54386 need remove atom 54389 need remove atom 54396 need remove atom 54407 need remove atom 54421 need remove atom 54516 need remove atom 54518 need remove atom 54521 need remove atom 54528 need remove atom 54539 need remove atom 54553 need remove atom 54648 need remove atom 54650 need remove atom 54653 need remove atom 54660 need remove atom 54671 need remove atom 54685 need remove atom 54780 need remove atom 54782 need remove atom 54785 need remove atom 54792 need remove atom 54803 need remove atom 54817 need remove atom 54912 need remove atom 54914 need remove atom 54917 need remove atom 54924 need remove atom 54935 need remove atom 54949 need remove atom 55044 need remove atom 55046 need remove atom 55049 need remove atom 55056 need remove atom 55067 need remove atom 55081 need remove atom 55176 need remove atom 55178 need remove atom 55181 need remove atom 55188 need remove atom 55199 need remove atom 55213 need remove atom 55308 need remove atom 55310 need remove atom 55313 need remove atom 55320 need remove atom 55331 need remove atom 55345 need remove atom 55440 need remove atom 55442 need remove atom 55445 need remove atom 55452 need remove atom 55463 need remove atom 55477 need remove atom 55572 need remove atom 55574 need remove atom 55577 need remove atom 55584 need remove atom 55595 need remove atom 55609 need remove atom 55704 need remove atom 55706 need remove atom 55709 need remove atom 55716 need remove atom 55727 need remove atom 55741 need remove atom 55836 need remove atom 55838 need remove atom 55841 need remove atom 55848 need remove atom 55859 need remove atom 55873 need remove atom 55968 need remove atom 55970 need remove atom 55973 need remove atom 55980 need remove atom 55991 need remove atom 56005 need remove atom 56100 need remove atom 56102 need remove atom 56105 need remove atom 56112 need remove atom 56123 need remove atom 56137 need remove atom 56232 need remove atom 56234 need remove atom 56237 need remove atom 56244 need remove atom 56255 need remove atom 56269 need remove atom 56364 need remove atom 56366 need remove atom 56369 need remove atom 56376 need remove atom 56387 need remove atom 56401 need remove atom 56496 need remove atom 56498 need remove atom 56501 need remove atom 56508 need remove atom 56519 need remove atom 56533 need remove atom 56628 need remove atom 56640 need remove atom 56665 need remove atom 56760 need remove atom 56772 need remove atom 56797 need remove atom 56892 need remove atom 56904 need remove atom 56929 [I] need removenum=468 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3738521514e-01 7.4075913338e-02 -3.8574411452e-01 dub= -2.4898657987e-01 7.4077611722e-02 3.9289196905e-01 duc= 2.3738588822e-01 -7.5038564988e-02 -3.8574535151e-01 [I] overall tilt ux= -4.8637179501e-01 1.6983832963e-06 7.7863608358e-01 uy= 6.7308273191e-07 -1.4911447833e-01 -1.2369879135e-06 [I] storedr[0]= -2.0338777767e-02 -4.8297809055e-04 -5.3416276768e-02 [I] originally 123552 atoms [I] insert 0 atoms [I] now 123552 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 123552 atoms [I] remove 468 atoms [I] now 123084 atoms [I] NP=123084 n=123084 [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 = Fri Aug 25 15:16:06 2023 CPU time spent: 10.522077 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 = Fri Aug 25 15:59:31 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [I] ASSIGN makecnspec(2) = 4 [I] ASSIGN makecnspec(3) = 7 [I] ASSIGN makecnspec(4) = -1 [I] ASSIGN makecnspec(5) = 1 [I] ASSIGN makecnspec(6) = 0 [I] ASSIGN makecnspec(7) = 60 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 3 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=166320 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0064935064935065 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.045454545454545 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 6.4935064935e-03 -0.0000000000e+00 -4.5454545455e-02 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=1.799795e+02 pxpb=0.000000e+00 pypb=2.685464e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 77289 need remove atom 77292 need remove atom 77323 need remove atom 77421 need remove atom 77424 need remove atom 77455 need remove atom 77553 need remove atom 77556 need remove atom 77587 need remove atom 77669 need remove atom 77672 need remove atom 77685 need remove atom 77688 need remove atom 77704 need remove atom 77719 need remove atom 77801 need remove atom 77804 need remove atom 77817 need remove atom 77820 need remove atom 77836 need remove atom 77851 need remove atom 77933 need remove atom 77936 need remove atom 77949 need remove atom 77952 need remove atom 77968 need remove atom 77983 need remove atom 78065 need remove atom 78068 need remove atom 78081 need remove atom 78084 need remove atom 78100 need remove atom 78115 need remove atom 78197 need remove atom 78200 need remove atom 78213 need remove atom 78216 need remove atom 78232 need remove atom 78247 need remove atom 78329 need remove atom 78332 need remove atom 78345 need remove atom 78348 need remove atom 78364 need remove atom 78379 need remove atom 78461 need remove atom 78464 need remove atom 78477 need remove atom 78480 need remove atom 78496 need remove atom 78511 need remove atom 78593 need remove atom 78596 need remove atom 78609 need remove atom 78612 need remove atom 78628 need remove atom 78643 need remove atom 78725 need remove atom 78728 need remove atom 78741 need remove atom 78744 need remove atom 78760 need remove atom 78775 need remove atom 78857 need remove atom 78860 need remove atom 78873 need remove atom 78876 need remove atom 78892 need remove atom 78907 need remove atom 78989 need remove atom 78992 need remove atom 79005 need remove atom 79008 need remove atom 79024 need remove atom 79039 need remove atom 79121 need remove atom 79124 need remove atom 79137 need remove atom 79140 need remove atom 79156 need remove atom 79171 need remove atom 79253 need remove atom 79256 need remove atom 79269 need remove atom 79272 need remove atom 79288 need remove atom 79303 need remove atom 79385 need remove atom 79388 need remove atom 79401 need remove atom 79404 need remove atom 79420 need remove atom 79435 need remove atom 79517 need remove atom 79520 need remove atom 79533 need remove atom 79536 need remove atom 79552 need remove atom 79567 need remove atom 79649 need remove atom 79652 need remove atom 79665 need remove atom 79668 need remove atom 79684 need remove atom 79699 need remove atom 79781 need remove atom 79784 need remove atom 79797 need remove atom 79800 need remove atom 79816 need remove atom 79831 need remove atom 79913 need remove atom 79916 need remove atom 79929 need remove atom 79932 need remove atom 79948 need remove atom 79963 need remove atom 80045 need remove atom 80048 need remove atom 80061 need remove atom 80064 need remove atom 80080 need remove atom 80095 need remove atom 80177 need remove atom 80180 need remove atom 80193 need remove atom 80196 need remove atom 80212 need remove atom 80227 need remove atom 80309 need remove atom 80312 need remove atom 80325 need remove atom 80328 need remove atom 80344 need remove atom 80359 need remove atom 80441 need remove atom 80444 need remove atom 80457 need remove atom 80460 need remove atom 80476 need remove atom 80491 need remove atom 80573 need remove atom 80576 need remove atom 80589 need remove atom 80592 need remove atom 80608 need remove atom 80623 need remove atom 80705 need remove atom 80708 need remove atom 80721 need remove atom 80724 need remove atom 80740 need remove atom 80755 need remove atom 80837 need remove atom 80840 need remove atom 80853 need remove atom 80856 need remove atom 80872 need remove atom 80887 need remove atom 80969 need remove atom 80972 need remove atom 80985 need remove atom 80988 need remove atom 81004 need remove atom 81019 need remove atom 81101 need remove atom 81104 need remove atom 81117 need remove atom 81120 need remove atom 81136 need remove atom 81151 need remove atom 81233 need remove atom 81236 need remove atom 81249 need remove atom 81252 need remove atom 81268 need remove atom 81283 need remove atom 81365 need remove atom 81368 need remove atom 81381 need remove atom 81384 need remove atom 81400 need remove atom 81415 need remove atom 81497 need remove atom 81500 need remove atom 81513 need remove atom 81516 need remove atom 81532 need remove atom 81547 need remove atom 81629 need remove atom 81632 need remove atom 81645 need remove atom 81648 need remove atom 81664 need remove atom 81679 need remove atom 81761 need remove atom 81764 need remove atom 81777 need remove atom 81780 need remove atom 81796 need remove atom 81811 need remove atom 81893 need remove atom 81896 need remove atom 81909 need remove atom 81912 need remove atom 81928 need remove atom 81943 need remove atom 82025 need remove atom 82028 need remove atom 82041 need remove atom 82044 need remove atom 82060 need remove atom 82075 need remove atom 82157 need remove atom 82160 need remove atom 82173 need remove atom 82176 need remove atom 82192 need remove atom 82207 need remove atom 82289 need remove atom 82292 need remove atom 82305 need remove atom 82308 need remove atom 82324 need remove atom 82339 need remove atom 82421 need remove atom 82424 need remove atom 82437 need remove atom 82440 need remove atom 82456 need remove atom 82471 need remove atom 82553 need remove atom 82556 need remove atom 82569 need remove atom 82572 need remove atom 82588 need remove atom 82603 need remove atom 82685 need remove atom 82688 need remove atom 82701 need remove atom 82704 need remove atom 82720 need remove atom 82735 need remove atom 82817 need remove atom 82820 need remove atom 82833 need remove atom 82836 need remove atom 82852 need remove atom 82867 need remove atom 82949 need remove atom 82952 need remove atom 82965 need remove atom 82968 need remove atom 82984 need remove atom 82999 need remove atom 83081 need remove atom 83084 need remove atom 83097 need remove atom 83100 need remove atom 83116 need remove atom 83131 need remove atom 83213 need remove atom 83216 need remove atom 83229 need remove atom 83232 need remove atom 83248 need remove atom 83263 need remove atom 83345 need remove atom 83348 need remove atom 83361 need remove atom 83364 need remove atom 83380 need remove atom 83395 need remove atom 83477 need remove atom 83480 need remove atom 83493 need remove atom 83496 need remove atom 83512 need remove atom 83527 need remove atom 83609 need remove atom 83612 need remove atom 83625 need remove atom 83628 need remove atom 83644 need remove atom 83659 need remove atom 83741 need remove atom 83744 need remove atom 83757 need remove atom 83760 need remove atom 83776 need remove atom 83791 need remove atom 83873 need remove atom 83876 need remove atom 83889 need remove atom 83892 need remove atom 83908 need remove atom 83923 need remove atom 84005 need remove atom 84008 need remove atom 84021 need remove atom 84024 need remove atom 84040 need remove atom 84055 need remove atom 84137 need remove atom 84140 need remove atom 84153 need remove atom 84156 need remove atom 84172 need remove atom 84187 need remove atom 84269 need remove atom 84272 need remove atom 84285 need remove atom 84288 need remove atom 84304 need remove atom 84319 need remove atom 84401 need remove atom 84404 need remove atom 84417 need remove atom 84420 need remove atom 84436 need remove atom 84451 need remove atom 84533 need remove atom 84536 need remove atom 84549 need remove atom 84552 need remove atom 84568 need remove atom 84583 need remove atom 84665 need remove atom 84668 need remove atom 84681 need remove atom 84684 need remove atom 84700 need remove atom 84715 need remove atom 84797 need remove atom 84800 need remove atom 84813 need remove atom 84816 need remove atom 84832 need remove atom 84847 need remove atom 84929 need remove atom 84932 need remove atom 84945 need remove atom 84948 need remove atom 84964 need remove atom 84979 need remove atom 85061 need remove atom 85064 need remove atom 85077 need remove atom 85080 need remove atom 85096 need remove atom 85111 need remove atom 85193 need remove atom 85196 need remove atom 85209 need remove atom 85212 need remove atom 85228 need remove atom 85243 need remove atom 85325 need remove atom 85328 need remove atom 85341 need remove atom 85344 need remove atom 85360 need remove atom 85375 need remove atom 85457 need remove atom 85460 need remove atom 85473 need remove atom 85476 need remove atom 85492 need remove atom 85507 need remove atom 85589 need remove atom 85592 need remove atom 85605 need remove atom 85608 need remove atom 85624 need remove atom 85639 need remove atom 85721 need remove atom 85724 need remove atom 85737 need remove atom 85740 need remove atom 85756 need remove atom 85771 need remove atom 85853 need remove atom 85856 need remove atom 85869 need remove atom 85872 need remove atom 85888 need remove atom 85903 need remove atom 85985 need remove atom 85988 need remove atom 86001 need remove atom 86004 need remove atom 86020 need remove atom 86035 need remove atom 86117 need remove atom 86120 need remove atom 86133 need remove atom 86136 need remove atom 86152 need remove atom 86167 need remove atom 86249 need remove atom 86252 need remove atom 86265 need remove atom 86268 need remove atom 86284 need remove atom 86299 need remove atom 86381 need remove atom 86384 need remove atom 86397 need remove atom 86400 need remove atom 86416 need remove atom 86431 need remove atom 86513 need remove atom 86516 need remove atom 86529 need remove atom 86532 need remove atom 86548 need remove atom 86563 need remove atom 86645 need remove atom 86648 need remove atom 86661 need remove atom 86664 need remove atom 86680 need remove atom 86695 need remove atom 86777 need remove atom 86780 need remove atom 86793 need remove atom 86796 need remove atom 86812 need remove atom 86827 need remove atom 86909 need remove atom 86912 need remove atom 86925 need remove atom 86928 need remove atom 86944 need remove atom 86959 need remove atom 87041 need remove atom 87044 need remove atom 87057 need remove atom 87060 need remove atom 87076 need remove atom 87091 need remove atom 87173 need remove atom 87176 need remove atom 87189 need remove atom 87192 need remove atom 87208 need remove atom 87223 need remove atom 87305 need remove atom 87308 need remove atom 87321 need remove atom 87324 need remove atom 87340 need remove atom 87355 need remove atom 87437 need remove atom 87440 need remove atom 87453 need remove atom 87456 need remove atom 87472 need remove atom 87487 need remove atom 87569 need remove atom 87572 need remove atom 87585 need remove atom 87588 need remove atom 87604 need remove atom 87619 need remove atom 87701 need remove atom 87704 need remove atom 87717 need remove atom 87720 need remove atom 87736 need remove atom 87751 need remove atom 87833 need remove atom 87836 need remove atom 87849 need remove atom 87852 need remove atom 87868 need remove atom 87883 need remove atom 87965 need remove atom 87968 need remove atom 87981 need remove atom 87984 need remove atom 88000 need remove atom 88015 need remove atom 88097 need remove atom 88100 need remove atom 88113 need remove atom 88116 need remove atom 88132 need remove atom 88147 need remove atom 88229 need remove atom 88232 need remove atom 88245 need remove atom 88248 need remove atom 88264 need remove atom 88279 need remove atom 88361 need remove atom 88364 need remove atom 88377 need remove atom 88380 need remove atom 88396 need remove atom 88411 need remove atom 88493 need remove atom 88496 need remove atom 88509 need remove atom 88512 need remove atom 88528 need remove atom 88543 need remove atom 88625 need remove atom 88628 need remove atom 88641 need remove atom 88644 need remove atom 88660 need remove atom 88675 need remove atom 88757 need remove atom 88760 need remove atom 88773 need remove atom 88776 need remove atom 88792 need remove atom 88807 need remove atom 88889 need remove atom 88892 need remove atom 88905 need remove atom 88908 need remove atom 88924 need remove atom 88939 need remove atom 89021 need remove atom 89024 need remove atom 89037 need remove atom 89040 need remove atom 89056 need remove atom 89071 need remove atom 89153 need remove atom 89156 need remove atom 89188 need remove atom 89285 need remove atom 89288 need remove atom 89320 need remove atom 89417 need remove atom 89420 need remove atom 89452 [I] need removenum=540 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3672353378e-01 7.4302869082e-02 -3.8386818270e-01 dub= -2.4825433271e-01 7.4304487173e-02 3.9073754344e-01 duc= 2.3672421276e-01 -7.5249160727e-02 -3.8386941653e-01 [I] overall tilt ux= -4.8497786649e-01 1.6180910911e-06 7.7460572614e-01 uy= 6.7898015915e-07 -1.4955202981e-01 -1.2338312156e-06 [I] storedr[0]= -1.8155834690e-02 -4.7826440991e-04 -4.8743938291e-02 [I] originally 166320 atoms [I] insert 0 atoms [I] now 166320 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 166320 atoms [I] remove 540 atoms [I] now 165780 atoms [I] NP=165780 n=165780 [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 = Fri Aug 25 15:59:47 2023 CPU time spent: 14.195406 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 = Fri Aug 25 16:06:16 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [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) = 69 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=291456 [I] ASSIGN finalcnfile = perf.cn [I] EXEC writecn [I] FILEOPEN perf.cn Configuration File for Atom Positions, Format: sx1 sy1 sz1; ... ; sxn syn szn; H(3x3) [I] WRITEFILE perf.cn [I] ASSIGN mkdipole = 3 [I] ASSIGN mkdipole(1) = 2 [I] ASSIGN mkdipole(2) = 0.0056818181818182 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.034090909090909 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [I] ASSIGN mkdipole(9) = -10 [I] ASSIGN mkdipole(10) = 10 [I] ASSIGN mkdipole(11) = -10 [I] ASSIGN mkdipole(12) = 10 [I] ASSIGN mkdipole(13) = 1 [I] EXEC makedipole [I] sb= 5.6818181818e-03 -0.0000000000e+00 -3.4090909091e-02 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=2.056909e+02 pxpb=0.000000e+00 pypb=3.088283e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 118274 need remove atom 118277 need remove atom 118296 need remove atom 118406 need remove atom 118409 need remove atom 118428 need remove atom 118538 need remove atom 118541 need remove atom 118560 need remove atom 118670 need remove atom 118673 need remove atom 118692 need remove atom 118802 need remove atom 118805 need remove atom 118809 need remove atom 118812 need remove atom 118824 need remove atom 118837 need remove atom 118934 need remove atom 118937 need remove atom 118941 need remove atom 118944 need remove atom 118956 need remove atom 118969 need remove atom 119066 need remove atom 119069 need remove atom 119073 need remove atom 119076 need remove atom 119088 need remove atom 119101 need remove atom 119198 need remove atom 119201 need remove atom 119205 need remove atom 119208 need remove atom 119220 need remove atom 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remove atom 134784 need remove atom 134796 need remove atom 134809 need remove atom 134906 need remove atom 134909 need remove atom 134913 need remove atom 134916 need remove atom 134928 need remove atom 134941 need remove atom 135038 need remove atom 135041 need remove atom 135045 need remove atom 135048 need remove atom 135060 need remove atom 135073 need remove atom 135170 need remove atom 135173 need remove atom 135177 need remove atom 135180 need remove atom 135192 need remove atom 135205 need remove atom 135302 need remove atom 135305 need remove atom 135309 need remove atom 135312 need remove atom 135324 need remove atom 135337 need remove atom 135434 need remove atom 135437 need remove atom 135441 need remove atom 135444 need remove atom 135456 need remove atom 135469 need remove atom 135566 need remove atom 135569 need remove atom 135573 need remove atom 135576 need remove atom 135588 need remove atom 135601 need remove atom 135698 need remove atom 135701 need remove atom 135705 need remove atom 135708 need remove atom 135720 need remove atom 135733 need remove atom 135830 need remove atom 135833 need remove atom 135837 need remove atom 135840 need remove atom 135852 need remove atom 135865 need remove atom 135962 need remove atom 135965 need remove atom 135969 need remove atom 135972 need remove atom 135984 need remove atom 135997 need remove atom 136094 need remove atom 136097 need remove atom 136101 need remove atom 136104 need remove atom 136116 need remove atom 136129 need remove atom 136226 need remove atom 136229 need remove atom 136233 need remove atom 136236 need remove atom 136248 need remove atom 136261 need remove atom 136358 need remove atom 136361 need remove atom 136365 need remove atom 136368 need remove atom 136380 need remove atom 136393 need remove atom 136490 need remove atom 136493 need remove atom 136497 need remove atom 136500 need remove atom 136512 need remove atom 136525 need remove atom 136622 need remove atom 136625 need remove atom 136629 need remove atom 136632 need remove atom 136644 need remove atom 136657 [I] need removenum=828 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3709755441e-01 7.4174922697e-02 -3.8492686688e-01 dub= -2.4866854379e-01 7.4176586385e-02 3.9195351071e-01 duc= 2.3709823008e-01 -7.5130442049e-02 -3.8492810252e-01 [I] overall tilt ux= -4.8576609820e-01 1.6636879824e-06 7.7688037759e-01 uy= 6.7566840978e-07 -1.4930536475e-01 -1.2356417584e-06 [I] storedr[0]= -1.6783070365e-02 -4.8305199274e-04 -4.2746655118e-02 [I] originally 291456 atoms [I] insert 0 atoms [I] now 291456 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 291456 atoms [I] remove 828 atoms [I] now 290628 atoms [I] NP=290628 n=290628 [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 = Fri Aug 25 16:06:44 2023 CPU time spent: 24.842718 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 = Fri Aug 25 16:15:48 2023 [I] ASSIGN latticestructure = body-centered-cubic [I] ASSIGN latticeconst = 3.1648494526744 [I] ASSIGN makecnspec = -5 [I] ASSIGN makecnspec(1) = -5 [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) = 78 [I] ASSIGN makecnspec(8) = 2 [I] ASSIGN makecnspec(9) = 2 [I] ASSIGN makecnspec(10) = 5 [I] ASSIGN makecnspec(11) = 4 [I] EXEC makecn [I] makecrystal [I] my_unitcell h=[ -5 -1 2 -5 1 2 4 0 5]; basis=[ 0.954545 0 0.136364 0 0 0.818182 0.5 0.0454545 0 1 0.924242 0.5 0.0606061 0 2 0.878788 0.5 0.19697 0 3 0.984848 0.5 0.212121 0 4 0.939394 0.5 0.348485 0 5 0.742424 0 0.106061 0 6 0.848485 0 0.121212 0 7 0.80303 0 0.257576 0 8 0.909091 0 0.272727 0 9 0.863636 0 0.409091 0 10 0.969697 0 0.424242 0 11 0.924242 0 0.560606 0 12 0.984848 0 0.712121 0 13 0.606061 0.5 0.0151515 0 14 0.712121 0.5 0.030303 0 15 0.666667 0.5 0.166667 0 16 0.772727 0.5 0.181818 0 17 0.727273 0.5 0.318182 0 18 0.833333 0.5 0.333333 0 19 0.787879 0.5 0.469697 0 20 0.893939 0.5 0.484848 0 21 0.848485 0.5 0.621212 0 22 0.954545 0.5 0.636364 0 23 0.909091 0.5 0.772727 0 24 0.969697 0.5 0.924242 0 25 0.530303 0 0.0757576 0 26 0.636364 0 0.0909091 0 27 0.590909 0 0.227273 0 28 0.69697 0 0.242424 0 29 0.651515 0 0.378788 0 30 0.757576 0 0.393939 0 31 0.712121 0 0.530303 0 32 0.818182 0 0.545455 0 33 0.772727 0 0.681818 0 34 0.878788 0 0.69697 0 35 0.833333 0 0.833333 0 36 0.939394 0 0.848485 0 37 0.893939 0 0.984848 0 38 0.5 0.5 0 0 39 0.454545 0.5 0.136364 0 40 0.560606 0.5 0.151515 0 41 0.515152 0.5 0.287879 0 42 0.621212 0.5 0.30303 0 43 0.575758 0.5 0.439394 0 44 0.681818 0.5 0.454545 0 45 0.636364 0.5 0.590909 0 46 0.742424 0.5 0.606061 0 47 0.69697 0.5 0.742424 0 48 0.80303 0.5 0.757576 0 49 0.757576 0.5 0.893939 0 50 0.863636 0.5 0.909091 0 51 0.318182 0 0.0454545 0 52 0.424242 0 0.0606061 0 53 0.378788 0 0.19697 0 54 0.484848 0 0.212121 0 55 0.439394 0 0.348485 0 56 0.545455 0 0.363636 0 57 0.5 0 0.5 0 58 0.606061 0 0.515152 0 59 0.560606 0 0.651515 0 60 0.666667 0 0.666667 0 61 0.621212 0 0.80303 0 62 0.727273 0 0.818182 0 63 0.681818 0 0.954545 0 64 0.787879 0 0.969697 0 65 0.242424 0.5 0.106061 0 66 0.348485 0.5 0.121212 0 67 0.30303 0.5 0.257576 0 68 0.409091 0.5 0.272727 0 69 0.363636 0.5 0.409091 0 70 0.469697 0.5 0.424242 0 71 0.424242 0.5 0.560606 0 72 0.530303 0.5 0.575758 0 73 0.484848 0.5 0.712121 0 74 0.590909 0.5 0.727273 0 75 0.545455 0.5 0.863636 0 76 0.651515 0.5 0.878788 0 77 0.106061 0 0.0151515 0 78 0.212121 0 0.030303 0 79 0.166667 0 0.166667 0 80 0.272727 0 0.181818 0 81 0.227273 0 0.318182 0 82 0.333333 0 0.333333 0 83 0.287879 0 0.469697 0 84 0.393939 0 0.484848 0 85 0.348485 0 0.621212 0 86 0.454545 0 0.636364 0 87 0.409091 0 0.772727 0 88 0.515152 0 0.787879 0 89 0.469697 0 0.924242 0 90 0.575758 0 0.939394 0 91 0.030303 0.5 0.0757576 0 92 0.136364 0.5 0.0909091 0 93 0.0909091 0.5 0.227273 0 94 0.19697 0.5 0.242424 0 95 0.151515 0.5 0.378788 0 96 0.257576 0.5 0.393939 0 97 0.212121 0.5 0.530303 0 98 0.318182 0.5 0.545455 0 99 0.272727 0.5 0.681818 0 100 0.378788 0.5 0.69697 0 101 0.333333 0.5 0.833333 0 102 0.439394 0.5 0.848485 0 103 0.393939 0.5 0.984848 0 104 0 0 0 0 105 0.0606061 0 0.151515 0 106 0.0151515 0 0.287879 0 107 0.121212 0 0.30303 0 108 0.0757576 0 0.439394 0 109 0.181818 0 0.454545 0 110 0.136364 0 0.590909 0 111 0.242424 0 0.606061 0 112 0.19697 0 0.742424 0 113 0.30303 0 0.757576 0 114 0.257576 0 0.893939 0 115 0.363636 0 0.909091 0 116 0.0454545 0.5 0.363636 0 117 0 0.5 0.5 0 118 0.106061 0.5 0.515152 0 119 0.0606061 0.5 0.651515 0 120 0.166667 0.5 0.666667 0 121 0.121212 0.5 0.80303 0 122 0.227273 0.5 0.818182 0 123 0.181818 0.5 0.954545 0 124 0.287879 0.5 0.969697 0 125 0.030303 0 0.575758 0 126 0.0909091 0 0.727273 0 127 0.0454545 0 0.863636 0 128 0.151515 0 0.878788 0 129 0.0151515 0.5 0.787879 0 130 0.0757576 0.5 0.939394 0 131 ]; [I] makecn: _NP=370656 [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) = 0.0050505050505051 [I] ASSIGN mkdipole(3) = -0 [I] ASSIGN mkdipole(4) = -0.034090909090909 [I] ASSIGN mkdipole(5) = -0.01 [I] ASSIGN mkdipole(6) = -0.2499 [I] ASSIGN mkdipole(7) = 0.251 [I] ASSIGN mkdipole(8) = 0.28101794975058 [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= 5.0505050505e-03 -0.0000000000e+00 -3.4090909091e-02 b= 1.1686981136e+00 0.0000000000e+00 -2.4791830838e+00 [I] px= 1.0000000000e+00 0.0000000000e+00 0.0000000000e+00 [I] py= 0.0000000000e+00 1.0000000000e+00 0.0000000000e+00 [I] pz= 0.0000000000e+00 0.0000000000e+00 1.0000000000e+00 [I] bx=1.1686981135644 by=0 pxpa=2.314022e+02 pxpb=0.000000e+00 pypb=3.491103e+02 pypa=0.000000e+00 [I] allocate storedr [I] Need to remove atoms need remove atom 175349 need remove atom 175365 need remove atom 175368 need remove atom 175381 need remove atom 175384 need remove atom 175400 need remove atom 175481 need remove atom 175497 need remove atom 175500 need remove atom 175513 need remove atom 175516 need remove atom 175532 need remove atom 175613 need remove atom 175629 need remove atom 175632 need remove atom 175645 need remove atom 175648 need remove atom 175664 need remove atom 175745 need remove atom 175761 need remove atom 175764 need remove atom 175777 need remove atom 175780 need remove atom 175796 need remove atom 175877 need remove atom 175893 need remove atom 175896 need remove atom 175909 need remove atom 175912 need remove atom 175928 need remove atom 176009 need remove atom 176025 need remove atom 176028 need remove atom 176041 need remove atom 176044 need remove atom 176060 need remove atom 176141 need remove atom 176157 need remove atom 176160 need remove atom 176173 need remove atom 176176 need remove atom 176192 need remove atom 176273 need remove atom 176289 need remove atom 176292 need remove atom 176305 need remove atom 176308 need remove atom 176324 need remove atom 176405 need remove atom 176421 need remove atom 176424 need remove atom 176437 need remove atom 176440 need remove atom 176456 need remove atom 176537 need remove atom 176553 need remove atom 176556 need remove atom 176569 need remove atom 176572 need remove atom 176588 need remove atom 176669 need remove atom 176685 need remove atom 176688 need remove atom 176701 need remove atom 176704 need remove atom 176720 need remove atom 176801 need remove atom 176817 need remove atom 176820 need remove atom 176833 need remove atom 176836 need remove atom 176852 need remove atom 176933 need remove atom 176949 need remove atom 176952 need remove atom 176965 need remove atom 176968 need remove atom 176984 need remove atom 177065 need remove atom 177081 need remove atom 177084 need remove atom 177097 need remove atom 177100 need remove atom 177116 need remove atom 177197 need remove atom 177213 need remove atom 177216 need remove atom 177229 need remove atom 177232 need remove atom 177248 need remove atom 177329 need remove atom 177345 need remove atom 177348 need remove atom 177361 need remove atom 177364 need remove atom 177380 need remove atom 177461 need remove atom 177477 need remove atom 177480 need remove atom 177493 need remove atom 177496 need remove atom 177512 need remove atom 177593 need remove atom 177609 need remove atom 177612 need remove atom 177625 need remove atom 177628 need remove atom 177644 need remove atom 177725 need remove atom 177741 need remove atom 177744 need remove atom 177757 need remove atom 177760 need remove atom 177776 need remove atom 177857 need remove atom 177873 need remove atom 177876 need remove atom 177889 need remove atom 177892 need remove atom 177908 need remove atom 177989 need remove atom 178005 need remove atom 178008 need remove atom 178021 need remove atom 178024 need remove atom 178040 need remove atom 178121 need remove atom 178137 need remove atom 178140 need remove atom 178153 need remove atom 178156 need remove atom 178172 need remove atom 178253 need remove atom 178269 need remove atom 178272 need remove atom 178285 need remove atom 178288 need remove atom 178304 need remove atom 178385 need remove atom 178401 need remove atom 178404 need remove atom 178417 need remove atom 178420 need remove atom 178436 need remove atom 178517 need remove atom 178533 need remove atom 178536 need remove atom 178549 need remove atom 178552 need remove atom 178568 need remove atom 178649 need remove atom 178665 need remove atom 178668 need remove atom 178681 need remove atom 178684 need remove atom 178700 need remove atom 178781 need remove atom 178797 need remove atom 178800 need remove atom 178813 need remove atom 178816 need remove atom 178832 need remove atom 178913 need remove atom 178929 need remove atom 178932 need remove atom 178945 need remove atom 178948 need remove atom 178964 need remove atom 179045 need remove atom 179061 need remove atom 179064 need remove atom 179077 need remove atom 179080 need remove atom 179096 need remove atom 179177 need remove atom 179193 need remove atom 179196 need remove atom 179209 need remove atom 179212 need remove atom 179228 need remove atom 179309 need remove atom 179325 need remove atom 179328 need remove atom 179341 need remove atom 179344 need remove atom 179360 need remove atom 179441 need remove atom 179457 need remove atom 179460 need remove atom 179473 need remove atom 179476 need remove atom 179492 need remove atom 179573 need remove atom 179589 need remove atom 179592 need remove atom 179605 need remove atom 179608 need remove atom 179624 need remove atom 179705 need remove atom 179721 need remove atom 179724 need remove atom 179737 need remove atom 179740 need remove atom 179756 need remove atom 179837 need remove atom 179853 need remove atom 179856 need remove atom 179869 need remove atom 179872 need remove atom 179888 need remove atom 179969 need remove atom 179985 need remove atom 179988 need remove atom 180001 need remove atom 180004 need remove atom 180020 need remove atom 180101 need remove atom 180117 need remove atom 180120 need remove atom 180133 need remove atom 180136 need remove atom 180152 need remove atom 180233 need remove atom 180249 need remove atom 180252 need remove atom 180265 need remove atom 180268 need remove atom 180284 need remove atom 180365 need remove atom 180381 need remove atom 180384 need remove atom 180397 need remove atom 180400 need remove atom 180416 need remove atom 180497 need remove atom 180513 need remove atom 180516 need remove atom 180529 need remove atom 180532 need remove atom 180548 need remove atom 180629 need remove atom 180645 need remove atom 180648 need remove atom 180661 need remove atom 180664 need remove atom 180680 need remove atom 180761 need remove atom 180777 need remove atom 180780 need remove atom 180793 need remove atom 180796 need remove atom 180812 need remove atom 180893 need remove atom 180909 need remove atom 180912 need remove atom 180925 need remove atom 180928 need remove atom 180944 need remove atom 181025 need remove atom 181041 need remove atom 181044 need remove atom 181057 need remove atom 181060 need remove atom 181076 need remove atom 181157 need remove atom 181173 need remove atom 181176 need remove atom 181189 need remove atom 181192 need remove atom 181208 need remove atom 181289 need remove atom 181305 need remove atom 181308 need remove atom 181321 need remove atom 181324 need remove atom 181340 need remove atom 181421 need remove atom 181437 need remove atom 181440 need remove atom 181453 need remove atom 181456 need remove atom 181472 need remove atom 181553 need remove atom 181569 need remove atom 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remove atom 182496 need remove atom 182509 need remove atom 182512 need remove atom 182528 need remove atom 182609 need remove atom 182625 need remove atom 182628 need remove atom 182641 need remove atom 182644 need remove atom 182660 need remove atom 182741 need remove atom 182757 need remove atom 182760 need remove atom 182773 need remove atom 182776 need remove atom 182792 need remove atom 182873 need remove atom 182889 need remove atom 182892 need remove atom 182905 need remove atom 182908 need remove atom 182924 need remove atom 183005 need remove atom 183021 need remove atom 183024 need remove atom 183037 need remove atom 183040 need remove atom 183056 need remove atom 183137 need remove atom 183153 need remove atom 183156 need remove atom 183169 need remove atom 183172 need remove atom 183188 need remove atom 183269 need remove atom 183285 need remove atom 183288 need remove atom 183301 need remove atom 183304 need remove atom 183320 need remove atom 183401 need remove atom 183417 need remove atom 183420 need remove atom 183433 need remove atom 183436 need remove atom 183452 need remove atom 183533 need remove atom 183549 need remove atom 183552 need remove atom 183565 need remove atom 183568 need remove atom 183584 need remove atom 183665 need remove atom 183681 need remove atom 183684 need remove atom 183697 need remove atom 183700 need remove atom 183716 need remove atom 183797 need remove atom 183813 need remove atom 183816 need remove atom 183829 need remove atom 183832 need remove atom 183848 need remove atom 183929 need remove atom 183945 need remove atom 183948 need remove atom 183961 need remove atom 183964 need remove atom 183980 need remove atom 184061 need remove atom 184077 need remove atom 184080 need remove atom 184093 need remove atom 184096 need remove atom 184112 need remove atom 184193 need remove atom 184209 need remove atom 184212 need remove atom 184225 need remove atom 184228 need remove atom 184244 need remove atom 184325 need remove atom 184341 need remove atom 184344 need remove atom 184357 need remove atom 184360 need remove atom 184376 need remove atom 184457 need remove atom 184473 need remove atom 184476 need remove atom 184489 need remove atom 184492 need remove atom 184508 need remove atom 184589 need remove atom 184605 need remove atom 184608 need remove atom 184621 need remove atom 184624 need remove atom 184640 need remove atom 184721 need remove atom 184737 need remove atom 184740 need remove atom 184753 need remove atom 184756 need remove atom 184772 need remove atom 184853 need remove atom 184869 need remove atom 184872 need remove atom 184885 need remove atom 184888 need remove atom 184904 need remove atom 184985 need remove atom 185001 need remove atom 185004 need remove atom 185017 need remove atom 185020 need remove atom 185036 need remove atom 185117 need remove atom 185133 need remove atom 185136 need remove atom 185149 need remove atom 185152 need remove atom 185168 need remove atom 185249 need remove atom 185265 need remove atom 185268 need remove atom 185281 need remove atom 185284 need remove atom 185300 need remove atom 185381 need remove atom 185397 need remove atom 185400 need remove atom 185413 need remove atom 185416 need remove atom 185432 need remove atom 185513 need remove atom 185529 need remove atom 185532 need remove atom 185545 need remove atom 185548 need remove atom 185564 need remove atom 185645 need remove atom 185661 need remove atom 185664 need remove atom 185677 need remove atom 185680 need remove atom 185696 need remove atom 185777 need remove atom 185793 need remove atom 185796 need remove atom 185809 need remove atom 185812 need remove atom 185828 need remove atom 185909 need remove atom 185925 need remove atom 185928 need remove atom 185941 need remove atom 185944 need remove atom 185960 need remove atom 186041 need remove atom 186057 need remove atom 186060 need remove atom 186073 need remove atom 186076 need remove atom 186092 need remove atom 186173 need remove atom 186189 need remove atom 186192 need remove atom 186205 need remove atom 186208 need remove atom 186224 need remove atom 186305 need remove atom 186321 need remove atom 186324 need remove atom 186337 need remove atom 186340 need remove atom 186356 need remove atom 186437 need remove atom 186453 need remove atom 186456 need remove atom 186469 need remove atom 186472 need remove atom 186488 need remove atom 186569 need remove atom 186585 need remove atom 186588 need remove atom 186601 need remove atom 186604 need remove atom 186620 need remove atom 186701 need remove atom 186717 need remove atom 186720 need remove atom 186733 need remove atom 186736 need remove atom 186752 need remove atom 186833 need remove atom 186849 need remove atom 186852 need remove atom 186865 need remove atom 186868 need remove atom 186884 need remove atom 186965 need remove atom 186981 need remove atom 186984 need remove atom 186997 need remove atom 187000 need remove atom 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remove atom 187940 need remove atom 188021 need remove atom 188037 need remove atom 188040 need remove atom 188053 need remove atom 188056 need remove atom 188072 need remove atom 188153 need remove atom 188169 need remove atom 188172 need remove atom 188185 need remove atom 188188 need remove atom 188204 need remove atom 188285 need remove atom 188301 need remove atom 188304 need remove atom 188317 need remove atom 188320 need remove atom 188336 need remove atom 188417 need remove atom 188433 need remove atom 188436 need remove atom 188449 need remove atom 188452 need remove atom 188468 need remove atom 188549 need remove atom 188565 need remove atom 188568 need remove atom 188581 need remove atom 188584 need remove atom 188600 need remove atom 188681 need remove atom 188697 need remove atom 188700 need remove atom 188713 need remove atom 188716 need remove atom 188732 need remove atom 188813 need remove atom 188829 need remove atom 188832 need remove atom 188845 need remove atom 188848 need remove atom 188864 need remove atom 188945 need remove atom 188961 need remove atom 188964 need remove atom 188977 need remove atom 188980 need remove atom 188996 need remove atom 189077 need remove atom 189093 need remove atom 189096 need remove atom 189109 need remove atom 189112 need remove atom 189128 need remove atom 189209 need remove atom 189225 need remove atom 189228 need remove atom 189241 need remove atom 189244 need remove atom 189260 need remove atom 189341 need remove atom 189357 need remove atom 189360 need remove atom 189373 need remove atom 189376 need remove atom 189392 need remove atom 189473 need remove atom 189489 need remove atom 189492 need remove atom 189505 need remove atom 189508 need remove atom 189524 need remove atom 189605 need remove atom 189621 need remove atom 189624 need remove atom 189637 need remove atom 189640 need remove atom 189656 need remove atom 189737 need remove atom 189753 need remove atom 189756 need remove atom 189769 need remove atom 189772 need remove atom 189788 need remove atom 189869 need remove atom 189885 need remove atom 189888 need remove atom 189901 need remove atom 189904 need remove atom 189920 need remove atom 190001 need remove atom 190017 need remove atom 190020 need remove atom 190033 need remove atom 190036 need remove atom 190052 need remove atom 190133 need remove atom 190149 need remove atom 190152 need remove atom 190165 need remove atom 190168 need remove atom 190184 need remove atom 190265 need remove atom 190281 need remove atom 190284 need remove atom 190297 need remove atom 190300 need remove atom 190316 need remove atom 190397 need remove atom 190413 need remove atom 190416 need remove atom 190429 need remove atom 190432 need remove atom 190448 need remove atom 190529 need remove atom 190545 need remove atom 190548 need remove atom 190561 need remove atom 190564 need remove atom 190580 need remove atom 190661 need remove atom 190677 need remove atom 190680 need remove atom 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remove atom 191617 need remove atom 191620 need remove atom 191636 need remove atom 191717 need remove atom 191733 need remove atom 191736 need remove atom 191749 need remove atom 191752 need remove atom 191768 need remove atom 191849 need remove atom 191865 need remove atom 191868 need remove atom 191881 need remove atom 191884 need remove atom 191900 need remove atom 191981 need remove atom 191997 need remove atom 192000 need remove atom 192013 need remove atom 192016 need remove atom 192032 need remove atom 192113 need remove atom 192129 need remove atom 192132 need remove atom 192145 need remove atom 192148 need remove atom 192164 need remove atom 192245 need remove atom 192261 need remove atom 192264 need remove atom 192277 need remove atom 192280 need remove atom 192296 need remove atom 192377 need remove atom 192393 need remove atom 192396 need remove atom 192409 need remove atom 192412 need remove atom 192428 need remove atom 192509 need remove atom 192525 need remove atom 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remove atom 193452 need remove atom 193465 need remove atom 193468 need remove atom 193484 need remove atom 193565 need remove atom 193581 need remove atom 193584 need remove atom 193597 need remove atom 193600 need remove atom 193616 need remove atom 193697 need remove atom 193713 need remove atom 193716 need remove atom 193729 need remove atom 193732 need remove atom 193748 need remove atom 193829 need remove atom 193845 need remove atom 193848 need remove atom 193861 need remove atom 193864 need remove atom 193880 need remove atom 193961 need remove atom 193977 need remove atom 193980 need remove atom 193993 need remove atom 193996 need remove atom 194012 need remove atom 194093 need remove atom 194109 need remove atom 194112 need remove atom 194125 need remove atom 194128 need remove atom 194144 need remove atom 194225 need remove atom 194241 need remove atom 194244 need remove atom 194257 need remove atom 194260 need remove atom 194276 need remove atom 194357 need remove atom 194373 need remove atom 194376 need remove atom 194389 need remove atom 194392 need remove atom 194408 need remove atom 194489 need remove atom 194505 need remove atom 194508 need remove atom 194521 need remove atom 194524 need remove atom 194540 need remove atom 194621 need remove atom 194637 need remove atom 194640 need remove atom 194653 need remove atom 194656 need remove atom 194672 need remove atom 194753 need remove atom 194769 need remove atom 194772 need remove atom 194785 need remove atom 194788 need remove atom 194804 need remove atom 194885 need remove atom 194901 need remove atom 194904 need remove atom 194917 need remove atom 194920 need remove atom 194936 need remove atom 195017 need remove atom 195033 need remove atom 195036 need remove atom 195049 need remove atom 195052 need remove atom 195068 need remove atom 195149 need remove atom 195165 need remove atom 195168 need remove atom 195181 need remove atom 195184 need remove atom 195200 need remove atom 195281 need remove atom 195297 need remove atom 195300 need remove atom 195313 need remove atom 195316 need remove atom 195332 need remove atom 195413 need remove atom 195429 need remove atom 195432 need remove atom 195445 need remove atom 195448 need remove atom 195464 need remove atom 195545 need remove atom 195561 need remove atom 195564 need remove atom 195577 need remove atom 195580 need remove atom 195596 need remove atom 195677 need remove atom 195693 need remove atom 195696 need remove atom 195709 need remove atom 195712 need remove atom 195728 need remove atom 195809 need remove atom 195825 need remove atom 195828 need remove atom 195841 need remove atom 195844 need remove atom 195860 [I] need removenum=936 minx = -10 maxx = 10 miny = -10 maxy = 10 [I] dua= 2.3738521514e-01 7.4075913338e-02 -3.8574411452e-01 dub= -2.4898657987e-01 7.4077611722e-02 3.9289196905e-01 duc= 2.3738588822e-01 -7.5038564988e-02 -3.8574535151e-01 [I] overall tilt ux= -4.8637179501e-01 1.6983832964e-06 7.7863608358e-01 uy= 6.7308273252e-07 -1.4911447833e-01 -1.2369879130e-06 [I] storedr[0]= -1.5679553692e-02 -4.8648318779e-04 -3.7866181707e-02 [I] originally 370656 atoms [I] insert 0 atoms [I] now 370656 atoms [I] shiftbox to accommodate plastic strain makedipole: store=0 [I] free storedr [I] originally 370656 atoms [I] remove 936 atoms [I] now 369720 atoms [I] NP=369720 n=369720 [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 = Fri Aug 25 16:16:23 2023 CPU time spent: 31.490878 s {"realtime":11345.23,"usertime":10805.54,"systime":41.13,"memmax":281792,"memavg":0}