Potential = NOC, RCUT_ZrZr = 6.1 [A], RCUT_ZrC = 3.5 [A] Integrator = GEAR8, K = 1. g = 0.0491135 = 0.5 [fs], full step = 0.0491135 = 0.5 [fs]. halt = 1 [g] = 1 full steps. MD runs 8722720 [g] = 8722720 [halt] = 428403 = 4361.36 [ps]. report freq = 1 [g] = 1 [halt] = 0.0491135 = 0.0005 [ps]. MD evolution -> "draw.out". Final average begins at 272000 [g] = 272000 [halt] = 13358.9 = 136 [ps]. The final configuration is saved on "md.cfg". And temporary configuration -> "md.cfg", with serial mode turned off, and saved every 20 [g] = 20 [halt] = 0.98227 = 0.01 [ps]. **** Building crystal reference under NOC potential ------------- Chemical Species Report ----------- Idx Type Z Avg.Mass Count Abundance Wt.Pct. 0 Zr 40 91.224 500 50.00% 88.37% 1 C 6 12.011 500 50.00% 11.63% ------------------------------------------------- Create neighborlist with the following parameters: pairwise saving = YES, track_dx = NO pbc[0] = YES, pbc[1] = YES, pbc[2] = YES, Strain Session min_shrinkage = 0.8, All Atom Tether max_atom_displacement = 0 (reduced), -> UNCOMPRESSED reusable atom-atom list with 0.8 x Rlist_ij = Rcut_ij + 2 x 0; Rcut = | 6.1 3.5 | (reduced) | 3.5 0 | rlist = | 7.625 4.375 | (reduced) | 4.375 0 | MAX(rlist) = 7.625 -> bin thicknesses should >= 7.625 since H thicknesses = ( 23.55902 23.55902 23.55902 ) -> 3 x 3 x 3 = 27 bins. bin-bin list created. Compressed bin-bin list: 27 entries, 3028 bytes allocated, max=27, min=27, avg=27.00, std.dev.=0.00 (0.0%). On average, there are 37.04 atoms per bin, but we will offer space of 112 for each. bin-atom list created. Uncompressed bin-atom list: 27 entries, 12316 bytes allocated, max=64, min=27, avg=37.04 (33.1%), std.dev.=9.16 (8.2%). After pairwise/own_pair saving, likely MAX(neighbor) = ( 64 64 ) atoms, atom-atom list created. Uncompressed atom-atom list: 1000 entries, 264004 bytes allocated, max=52, min=4, avg=26.50 (41.4%), std.dev.=19.73 (30.8%). Particle anchors established. reference lattice constant = 4.688454 = 4.688454 A, reference volume per particle = 12.882462 = 12.882462 A^3, reference energy per particle = -7.971350 = -7.971350 eV, C11 = 2.454849 = 393310.350048 MPa; C12 = 0.788799 = 126379.546753 MPa; C44 = 1.142626 = 183068.901463 MPa; B = 1.344149 = 215356.481185 MPa; Guessing file format of "ZrC_97": should be Ju Li's CFG format. Loading configuration from "ZrC_97": 212 atoms found.. reallocating memory | 14.065361 0 0 | | 14.065361 0 0 | H = | 0 14.065361 0 | = | 0 14.065361 0 | A | 0 0 14.065361 | | 0 0 14.065361 | supercell volume = 2782.61174760826 = 2782.61174760826 A^3 avg. atomic volume = 13.1255271113597 = 13.1255271113597 A^3 atomic number density = 0.0761874164378916 = 0.0761874164378916 A^-3 avg. mass density = 6.62478276983891 g/cm^3 -------------- Species Summary -------------- Type Mass[amu] Count Abundance Wt. Pct. Zr 91.224 108 50.94% 88.75% C 12.011 104 49.06% 11.25% --------------------------------------------- ------------- Chemical Species Report ----------- Idx Type Z Avg.Mass Count Abundance Wt.Pct. 0 Zr 40 91.224 108 50.94% 88.75% 1 C 6 12.011 104 49.06% 11.25% ------------------------------------------------- Starting Mode = NTS. Schedule token = "sout11", 1 control points of (time, value): (0, 0) Schedule token = "sout12", 1 control points of (time, value): (0, 0) Schedule token = "sout13", 1 control points of (time, value): (0, 0) Schedule token = "sout22", 1 control points of (time, value): (0, 0) Schedule token = "sout23", 1 control points of (time, value): (0, 0) Schedule token = "sout33", 1 control points of (time, value): (0, 0) Volumetric constraint = YES. Schedule token = "T_schedule", 1 control points of (time, value): (0, 500) T/stress coupling time constant = 200 [g] = 9.8227 = 0.1 [ps]. NTS wall constant W = 3.608790e+05. You have chosen to de-activate P.R. at 258400 [g] with the H averaged between 136000 and 258400 [g], and finally to decouple T at 272000 g, right? MSD calculation = YES, g(r) calculation = NO. Thermal conductivity = YES, shear viscosity = YES. Random number seed = 1975425. Instructions read complete. Create neighborlist with the following parameters: pairwise saving = YES, track_dx = YES pbc[0] = YES, pbc[1] = YES, pbc[2] = YES, Strain Session min_shrinkage = 0.99, All Atom Tether max_atom_displacement = 0.35 (reduced), -> UNCOMPRESSED reusable atom-atom list with 0.99 x Rlist_ij = Rcut_ij + 2 x 0.35; Rcut = | 6.1 3.5 | (reduced) | 3.5 0 | rlist = | 6.868687 4.242424 | (reduced) | 4.242424 0.707071 | MAX(rlist) = 6.86869 -> bin thicknesses should >= 6.86869 since H thicknesses = ( 14.065361 14.065361 14.065361 ) -> 2 x 2 x 2 = 8 bins. bin-bin list created. Compressed bin-bin list: 8 entries, 292 bytes allocated, max=8, min=8, avg=8.00, std.dev.=0.00 (0.0%). On average, there are 26.50 atoms per bin, but we will offer space of 80 for each. bin-atom list created. Uncompressed bin-atom list: 8 entries, 2628 bytes allocated, max=27, min=26, avg=26.50 (33.1%), std.dev.=0.50 (0.6%). After pairwise/own_pair saving, likely MAX(neighbor) = ( 64 64 ) atoms, atom-atom list created. Uncompressed atom-atom list: 212 entries, 55972 bytes allocated, max=43, min=4, avg=20.62 (32.2%), std.dev.=13.84 (21.6%). Particle anchors established. dx tracking initiated, counters cleared. Configuration "ZrC_97" has the following motion properties: 212 mobile atoms, average velocity = ( 0 0 0 ), total kinetic energy = 0 = 0 [eV] avg. atomic kinetic energy = 0 = 0 [eV] = 0 [kJ/mol] MD temperature = 0 = 0 [K]. T = 0 [K] is too small to start, Sir. We give it a starting temperature of 0.1 [K]. MD simulation starts on Wed May 25 21:45:29 2005. time = 0 [g] = 0 [halt] = 0 = 0 [ps]: | 14.065361 0 0 | H = | 0 14.065361 0 | [A]; | 0 0 14.065361 | Treal = 0 [K], Tmd = 280.275 [K]; pote = -1685.9658 [eV] = -7.9526691 [eV/atom]; tote = -1678.3027 [eV] = -7.9165223 [eV/atom]; Hamiltonian = -1678.3027 [eV] = -7.9165223 [eV/atom]; | 13.011907 1.654551 -7.974994 | stress = | 1.654551 32.076089 -46.826764 | [MPa]. | -7.974994 -46.826764 44.177245 | time = 1 [g] = 1 [halt] = 0.0491135 = 0.0005 [ps]: | 14.065361 0 0 | H = | 0 14.065361 0 | [A]; | 0 0 14.065361 | Treal = 0 [K], Tmd = 278.085 [K]; pote = -1685.93 [eV] = -7.9524998 [eV/atom]; tote = -1678.3266 [eV] = -7.9166347 [eV/atom]; Hamiltonian = -1678.3266 [eV] = -7.9166347 [eV/atom]; | 16.531456 -1.487228 -9.452658 | stress = | -1.487228 36.142241 -47.162192 | [MPa]. | -9.452658 -47.162192 46.004299 | time = 2 [g] = 2 [halt] = 0.098227 = 0.001 [ps]: | 14.065361 0 0 | H = | 0 14.065361 0 | [A]; | 0 0 14.065361 | Treal = 0 [K], Tmd = 279.507 [K]; pote = -1685.8703 [eV] = -7.9522183 [eV/atom]; tote = -1678.2281 [eV] = -7.9161703 [eV/atom]; Hamiltonian = -1678.2281 [eV] = -7.9161703 [eV/atom]; | 26.15888 -5.077077 -10.810542 | stress = | -5.077077 47.518021 -47.848977 | [MPa]. | -10.810542 -47.848977 54.367876 | time = 3 [g] = 3 [halt] = 0.14734 = 0.0015 [ps]: | 14.065361 0 0 | H = | 0 14.065361 0 | [A]; | 0 0 14.065361 | Treal = 0 [K], Tmd = 274.341 [K]; pote = -1685.7877 [eV] = -7.9518286 [eV/atom]; tote = -1678.2864 [eV] = -7.9164453 [eV/atom]; Hamiltonian = -1678.2864 [eV] = -7.9164453 [eV/atom]; | 32.229491 -8.220205 -12.598036 | stress = | -8.220205 54.346305 -47.734921 | [MPa]. | -12.598036 -47.734921 58.411799 | time = 4 [g] = 4 [halt] = 0.196454 = 0.002 [ps]: | 14.065361 0 0 | H = | 0 14.065361 0 | [A]; | 0 0 14.065361 | Treal = 0 [K], Tmd = 272.569 [K]; pote = -1685.6824 [eV] = -7.951332 [eV/atom]; tote = -1678.2294 [eV] = -7.9161765 [eV/atom]; Hamiltonian = -1678.2294 [eV] = -7.9161765 [eV/atom]; | 44.076031 -11.764278 -14.282537 | stress = | -11.764278 68.086466 -47.951321 | [MPa]. | -14.282537 -47.951321 68.640574 | time = 5 [g] = 5 [halt] = 0.245567 = 0.0025 [ps]: | 14.065362 0 0 | H = | 0 14.065362 0 | [A]; | 0 0 14.065362 | Treal = 0 [K], Tmd = 268.321 [K]; pote = -1685.5557 [eV] = -7.9507342 [eV/atom]; tote = -1678.2186 [eV] = -7.9161253 [eV/atom]; Hamiltonian = -1678.2186 [eV] = -7.9161253 [eV/atom]; | 56.045788 -15.18575 -16.177274 | stress = | -15.18575 81.809671 -47.836671 | [MPa]. | -16.177274 -47.836671 78.717342 | time = 6 [g] = 6 [halt] = 0.294681 = 0.003 [ps]: | 14.065362 0 0 | H = | 0 14.065362 0 | [A]; | 0 0 14.065362 | Treal = 0 [K], Tmd = 263.639 [K]; pote = -1685.4085 [eV] = -7.95004 [eV/atom]; tote = -1678.1991 [eV] = -7.9160336 [eV/atom]; Hamiltonian = -1678.1991 [eV] = -7.9160336 [eV/atom]; | 69.941908 -18.64652 -18.17262 | stress = | -18.64652 97.739658 -47.623309 | [MPa]. | -18.17262 -47.623309 90.685615 | time = 7 [g] = 7 [halt] = 0.343794 = 0.0035 [ps]: | 14.065363 0 0 | H = | 0 14.065363 0 | [A]; | 0 0 14.065363 | Treal = 0 [K], Tmd = 258.22 [K]; pote = -1685.2422 [eV] = -7.9492558 [eV/atom]; tote = -1678.1807 [eV] = -7.9159468 [eV/atom]; Hamiltonian = -1678.1807 [eV] = -7.9159468 [eV/atom]; | 85.32618 -22.101739 -20.283571 | stress = | -22.101739 115.340663 -47.281842 | [MPa]. | -20.283571 -47.281842 104.071418 | time = 8 [g] = 8 [halt] = 0.392908 = 0.004 [ps]: | 14.065363 0 0 | H = | 0 14.065363 0 | [A]; | 0 0 14.065363 | Treal = 0 [K], Tmd = 252.176 [K]; pote = -1685.0584 [eV] = -7.9483886 [eV/atom]; tote = -1678.1618 [eV] = -7.9158574 [eV/atom]; Hamiltonian = -1678.1618 [eV] = -7.9158574 [eV/atom]; | 102.134244 -25.546015 -22.500872 | stress = | -25.546015 134.546522 -46.826806 | [MPa]. | -22.500872 -46.826806 118.8236 | time = 9 [g] = 9 [halt] = 0.442021 = 0.0045 [ps]: | 14.065364 0 0 | H = | 0 14.065364 0 | [A]; | 0 0 14.065364 | Treal = 0 [K], Tmd = 245.536 [K]; pote = -1684.8586 [eV] = -7.9474462 [eV/atom]; tote = -1678.1432 [eV] = -7.9157697 [eV/atom]; Hamiltonian = -1678.1432 [eV] = -7.9157697 [eV/atom]; | 120.204737 -28.96432 -24.819509 | stress = | -28.96432 155.164423 -46.265762 | [MPa]. | -24.819509 -46.265762 134.782343 | time = 10 [g] = 10 [halt] = 0.491135 = 0.005 [ps]: | 14.065366 0 0 | H = | 0 14.065366 0 | [A]; | 0 0 14.065366 | Treal = 0 [K], Tmd = 238.377 [K]; pote = -1684.6447 [eV] = -7.9464372 [eV/atom]; tote = -1678.1246 [eV] = -7.9156823 [eV/atom]; Hamiltonian = -1678.1246 [eV] = -7.9156823 [eV/atom]; | 139.406272 -32.347477 -27.230358 | stress = | -32.347477 177.04224 -45.610826 | [MPa]. | -27.230358 -45.610826 151.823202 | time = 11 [g] = 11 [halt] = 0.540248 = 0.0055 [ps]: | 14.065367 0 0 | H = | 0 14.065367 0 | [A]; | 0 0 14.065367 | Treal = 0 [K], Tmd = 230.766 [K]; pote = -1684.4186 [eV] = -7.9453706 [eV/atom]; tote = -1678.1063 [eV] = -7.9155956 [eV/atom]; Hamiltonian = -1678.1063 [eV] = -7.9155956 [eV/atom]; | 159.582732 -35.685293 -29.724066 | stress = | -35.685293 199.995808 -44.873401 | [MPa]. | -29.724066 -44.873401 169.794736 | time = 12 [g] = 12 [halt] = 0.589362 = 0.006 [ps]: | 14.065369 0 0 | H = | 0 14.065369 0 | [A]; | 0 0 14.065369 | Treal = 0 [K], Tmd = 222.777 [K]; pote = -1684.1823 [eV] = -7.9442561 [eV/atom]; tote = -1678.0881 [eV] = -7.9155099 [eV/atom]; Hamiltonian = -1678.0881 [eV] = -7.9155099 [eV/atom]; | 180.573561 -38.969125 -32.289794 | stress = | -38.969125 223.835955 -44.065714 | [MPa]. | -32.289794 -44.065714 188.541441 | time = 13 [g] = 13 [halt] = 0.638475 = 0.0065 [ps]: | 14.065371 0 0 | H = | 0 14.065371 0 | [A]; | 0 0 14.065371 | Treal = 0 [K], Tmd = 214.486 [K]; pote = -1683.938 [eV] = -7.9431037 [eV/atom]; tote = -1678.0702 [eV] = -7.9154253 [eV/atom]; Hamiltonian = -1678.0702 [eV] = -7.9154253 [eV/atom]; | 202.21069 -42.191247 -34.915683 | stress = | -42.191247 248.363974 -43.20033 | [MPa]. | -34.915683 -43.20033 207.900043 | time = 14 [g] = 14 [halt] = 0.687589 = 0.007 [ps]: | 14.065373 0 0 | H = | 0 14.065373 0 | [A]; | 0 0 14.065373 | Treal = 0 [K], Tmd = 205.972 [K]; pote = -1683.6879 [eV] = -7.9419238 [eV/atom]; tote = -1678.0525 [eV] = -7.9153421 [eV/atom]; Hamiltonian = -1678.0525 [eV] = -7.9153421 [eV/atom]; | 224.321123 -45.345078 -37.58888 | stress = | -45.345078 273.375072 -42.290094 | [MPa]. | -37.58888 -42.290094 227.702292 | time = 15 [g] = 15 [halt] = 0.736702 = 0.0075 [ps]: | 14.065376 0 0 | H = | 0 14.065376 0 | [A]; | 0 0 14.065376 | Treal = 0 [K], Tmd = 197.315 [K]; pote = -1683.4341 [eV] = -7.9407269 [eV/atom]; tote = -1678.0352 [eV] = -7.9152604 [eV/atom]; Hamiltonian = -1678.0352 [eV] = -7.9152603 [eV/atom]; | 246.728422 -48.425124 -40.295706 | stress = | -48.425124 298.660109 -41.348023 | [MPa]. | -40.295706 -41.348023 247.776484 | time = 16 [g] = 16 [halt] = 0.785816 = 0.008 [ps]: | 14.065379 0 0 | H = | 0 14.065379 0 | [A]; | 0 0 14.065379 | Treal = 0 [K], Tmd = 188.597 [K]; pote = -1683.179 [eV] = -7.9395236 [eV/atom]; tote = -1678.0182 [eV] = -7.9151803 [eV/atom]; Hamiltonian = -1678.0182 [eV] = -7.9151803 [eV/atom]; | 269.254499 -51.426974 -43.021802 | stress = | -51.426974 324.007869 -40.387217 | [MPa]. | -43.021802 -40.387217 267.949348 | time = 17 [g] = 17 [halt] = 0.834929 = 0.0085 [ps]: | 14.065383 0 0 | H = | 0 14.065383 0 | [A]; | 0 0 14.065383 | Treal = 0 [K], Tmd = 179.899 [K]; pote = -1682.9248 [eV] = -7.9383245 [eV/atom]; tote = -1678.0017 [eV] = -7.9151022 [eV/atom]; Hamiltonian = -1678.0016 [eV] = -7.9151021 [eV/atom]; | 291.72134 -54.347235 -45.752301 | stress = | -54.347235 349.207207 -39.420766 | [MPa]. | -45.752301 -39.420766 288.047852 | time = 18 [g] = 18 [halt] = 0.884043 = 0.009 [ps]: | 14.065387 0 0 | H = | 0 14.065387 0 | [A]; | 0 0 14.065387 | Treal = 0 [K], Tmd = 171.299 [K]; pote = -1682.6737 [eV] = -7.93714 [eV/atom]; tote = -1677.9855 [eV] = -7.9150261 [eV/atom]; Hamiltonian = -1677.9855 [eV] = -7.915026 [eV/atom]; | 313.952743 -57.183452 -48.472013 | stress = | -57.183452 374.049238 -38.461681 | [MPa]. | -48.472013 -38.461681 307.901041 | time = 19 [g] = 19 [halt] = 0.933156 = 0.0095 [ps]: | 14.065392 0 0 | H = | 0 14.065392 0 | [A]; | 0 0 14.065392 | Treal = 0 [K], Tmd = 162.877 [K]; pote = -1682.4279 [eV] = -7.9359804 [eV/atom]; tote = -1677.9698 [eV] = -7.9149521 [eV/atom]; Hamiltonian = -1677.9698 [eV] = -7.914952 [eV/atom]; | 335.776032 -59.934012 -51.165614 | stress = | -59.934012 398.3295 -37.522815 | [MPa]. | -51.165614 -37.522815 327.341847 | Configuration saved on file "md.cfg". time = 20 [g] = 20 [halt] = 0.98227 = 0.01 [ps]: | 14.065397 0 0 | H = | 0 14.065397 0 | [A]; | 0 0 14.065397 | Treal = 0 [K], Tmd = 154.709 [K]; pote = -1682.1894 [eV] = -7.9348556 [eV/atom]; tote = -1677.9546 [eV] = -7.9148804 [eV/atom]; Hamiltonian = -1677.9546 [eV] = -7.9148802 [eV/atom]; | 357.023733 -62.598015 -53.817854 | stress = | -62.598015 421.850064 -36.6168 | [MPa]. | -53.817854 -36.6168 346.208862 | time = 21 [g] = 21 [halt] = 1.03138 = 0.0105 [ps]: | 14.065403 0 0 | H = | 0 14.065403 0 | [A]; | 0 0 14.065403 | Treal = 0 [K], Tmd = 146.865 [K]; pote = -1681.9603 [eV] = -7.9337748 [eV/atom]; tote = -1677.9399 [eV] = -7.914811 [eV/atom]; Hamiltonian = -1677.9399 [eV] = -7.9148108 [eV/atom]; | 377.535189 -65.17515 -56.413751 | stress = | -65.17515 444.42159 -35.755979 | [MPa]. | -56.413751 -35.755979 364.348053 | time = 22 [g] = 22 [halt] = 1.0805 = 0.011 [ps]: | 14.06541 0 0 | H = | 0 14.06541 0 | [A]; | 0 0 14.06541 | Treal = 0 [K], Tmd = 139.416 [K]; pote = -1681.7424 [eV] = -7.932747 [eV/atom]; tote = -1677.9257 [eV] = -7.9147439 [eV/atom]; Hamiltonian = -1677.9257 [eV] = -7.9147437 [eV/atom]; | 397.15811 -67.66555 -58.938801 | stress = | -67.66555 465.86528 -34.95235 | [MPa]. | -58.938801 -34.95235 381.614395 | time = 23 [g] = 23 [halt] = 1.12961 = 0.0115 [ps]: | 14.065417 0 0 | H = | 0 14.065417 0 | [A]; | 0 0 14.065417 | Treal = 0 [K], Tmd = 132.423 [K]; pote = -1681.5374 [eV] = -7.9317803 [eV/atom]; tote = -1677.912 [eV] = -7.9146792 [eV/atom]; Hamiltonian = -1677.9119 [eV] = -7.9146788 [eV/atom]; | 415.750025 -70.06965 -61.379173 | stress = | -70.06965 486.014722 -34.217498 | [MPa]. | -61.379173 -34.217498 397.873405 | time = 24 [g] = 24 [halt] = 1.17872 = 0.012 [ps]: | 14.065425 0 0 | H = | 0 14.065425 0 | [A]; | 0 0 14.065425 | Treal = 0 [K], Tmd = 125.946 [K]; pote = -1681.347 [eV] = -7.9308823 [eV/atom]; tote = -1677.8987 [eV] = -7.9146166 [eV/atom]; Hamiltonian = -1677.8986 [eV] = -7.9146162 [eV/atom]; | 433.179639 -72.388046 -63.721905 | stress = | -72.388046 504.717603 -33.562538 | [MPa]. | -63.721905 -33.562538 413.002568 | time = 25 [g] = 25 [halt] = 1.22784 = 0.0125 [ps]: | 14.065434 0 0 | H = | 0 14.065434 0 | [A]; | 0 0 14.065434 | Treal = 0 [K], Tmd = 120.036 [K]; pote = -1681.1726 [eV] = -7.9300595 [eV/atom]; tote = -1677.8859 [eV] = -7.9145562 [eV/atom]; Hamiltonian = -1677.8858 [eV] = -7.9145557 [eV/atom]; | 449.328062 -74.621357 -65.955082 | stress = | -74.621357 521.837261 -32.998054 | [MPa]. | -65.955082 -32.998054 426.892622 | time = 26 [g] = 26 [halt] = 1.27695 = 0.013 [ps]: | 14.065443 0 0 | H = | 0 14.065443 0 | [A]; | 0 0 14.065443 | Treal = 0 [K], Tmd = 114.74 [K]; pote = -1681.0153 [eV] = -7.9293177 [eV/atom]; tote = -1677.8735 [eV] = -7.9144977 [eV/atom]; Hamiltonian = -1677.8734 [eV] = -7.9144972 [eV/atom]; | 464.089917 -76.770099 -68.068006 | stress = | -76.770099 537.254074 -32.53403 | [MPa]. | -68.068006 -32.53403 439.448701 | time = 27 [g] = 27 [halt] = 1.32606 = 0.0135 [ps]: | 14.065454 0 0 | H = | 0 14.065454 0 | [A]; | 0 0 14.065454 | Treal = 0 [K], Tmd = 110.095 [K]; pote = -1680.8763 [eV] = -7.9286616 [eV/atom]; tote = -1677.8615 [eV] = -7.9144411 [eV/atom]; Hamiltonian = -1677.8614 [eV] = -7.9144405 [eV/atom]; | 477.374298 -78.834568 -70.051347 | stress = | -78.834568 550.866658 -32.179787 | [MPa]. | -70.051347 -32.179787 450.591317 | time = 28 [g] = 28 [halt] = 1.37518 = 0.014 [ps]: | 14.065465 0 0 | H = | 0 14.065465 0 | [A]; | 0 0 14.065465 | Treal = 0 [K], Tmd = 106.132 [K]; pote = -1680.7562 [eV] = -7.9280952 [eV/atom]; tote = -1677.8498 [eV] = -7.914386 [eV/atom]; Hamiltonian = -1677.8497 [eV] = -7.9143853 [eV/atom]; | 489.10558 -80.814741 -71.897278 | stress = | -80.814741 562.592858 -31.94392 | [MPa]. | -71.897278 -31.94392 460.257166 | time = 29 [g] = 29 [halt] = 1.42429 = 0.0145 [ps]: | 14.065477 0 0 | H = | 0 14.065477 0 | [A]; | 0 0 14.065477 | Treal = 0 [K], Tmd = 102.876 [K]; pote = -1680.6557 [eV] = -7.9276212 [eV/atom]; tote = -1677.8384 [eV] = -7.9143322 [eV/atom]; Hamiltonian = -1677.8383 [eV] = -7.9143314 [eV/atom]; | 499.22406 -82.710197 -73.599581 | stress = | -82.710197 572.370539 -31.834224 | [MPa]. | -73.599581 -31.834224 468.399755 | time = 30 [g] = 30 [halt] = 1.4734 = 0.015 [ps]: | 14.065489 0 0 | H = | 0 14.065489 0 | [A]; | 0 0 14.065489 | Treal = 0 [K], Tmd = 100.341 [K]; pote = -1680.5751 [eV] = -7.9272413 [eV/atom]; tote = -1677.8272 [eV] = -7.9142795 [eV/atom]; Hamiltonian = -1677.827 [eV] = -7.9142785 [eV/atom]; | 507.686443 -84.520056 -75.153736 | stress = | -84.520056 580.15814 -31.85763 | [MPa]. | -75.153736 -31.85763 474.989836 | time = 31 [g] = 31 [halt] = 1.52252 = 0.0155 [ps]: | 14.065503 0 0 | H = | 0 14.065503 0 | [A]; | 0 0 14.065503 | Treal = 0 [K], Tmd = 98.5344 [K]; pote = -1680.5147 [eV] = -7.9269561 [eV/atom]; tote = -1677.8162 [eV] = -7.9142275 [eV/atom]; Hamiltonian = -1677.816 [eV] = -7.9142264 [eV/atom]; | 514.466146 -86.24294 -76.556985 | stress = | -86.24294 585.935013 -32.020137 | [MPa]. | -76.556985 -32.020137 480.015654 | time = 32 [g] = 32 [halt] = 1.57163 = 0.016 [ps]: | 14.065517 0 0 | H = | 0 14.065517 0 | [A]; | 0 0 14.065517 | Treal = 0 [K], Tmd = 97.4556 [K]; pote = -1680.4743 [eV] = -7.9267654 [eV/atom]; tote = -1677.8053 [eV] = -7.9141759 [eV/atom]; Hamiltonian = -1677.805 [eV] = -7.9141748 [eV/atom]; | 519.553429 -87.876959 -77.80836 | stress = | -87.876959 589.701521 -32.326743 | [MPa]. | -77.80836 -32.326743 483.482985 | time = 33 [g] = 33 [halt] = 1.62075 = 0.0165 [ps]: | 14.065533 0 0 | H = | 0 14.065533 0 | [A]; | 0 0 14.065533 | Treal = 0 [K], Tmd = 97.0953 [K]; pote = -1680.4535 [eV] = -7.9266675 [eV/atom]; tote = -1677.7944 [eV] = -7.9141246 [eV/atom]; Hamiltonian = -1677.7941 [eV] = -7.9141233 [eV/atom]; | 522.95535 -89.419717 -78.908698 | stress = | -89.419717 591.478907 -32.781384 | [MPa]. | -78.908698 -32.781384 485.414985 | time = 34 [g] = 34 [halt] = 1.66986 = 0.017 [ps]: | 14.065549 0 0 | H = | 0 14.065549 0 | [A]; | 0 0 14.065549 | Treal = 0 [K], Tmd = 97.4364 [K]; pote = -1680.4519 [eV] = -7.92666 [eV/atom]; tote = -1677.7835 [eV] = -7.9140731 [eV/atom]; Hamiltonian = -1677.7832 [eV] = -7.9140716 [eV/atom]; | 524.695552 -90.868341 -79.860613 | stress = | -90.868341 591.308934 -33.386872 | [MPa]. | -79.860613 -33.386872 485.851848 | time = 35 [g] = 35 [halt] = 1.71897 = 0.0175 [ps]: | 14.065566 0 0 | H = | 0 14.065566 0 | [A]; | 0 0 14.065566 | Treal = 0 [K], Tmd = 98.4541 [K]; pote = -1680.4688 [eV] = -7.9267394 [eV/atom]; tote = -1677.7725 [eV] = -7.9140212 [eV/atom]; Hamiltonian = -1677.7721 [eV] = -7.9140195 [eV/atom]; | 524.813867 -92.219542 -80.668452 | stress = | -92.219542 589.253291 -34.144839 | [MPa]. | -80.668452 -34.144839 484.850261 | time = 36 [g] = 36 [halt] = 1.76809 = 0.018 [ps]: | 14.065584 0 0 | H = | 0 14.065584 0 | [A]; | 0 0 14.065584 | Treal = 0 [K], Tmd = 100.116 [K]; pote = -1680.5031 [eV] = -7.9269013 [eV/atom]; tote = -1677.7613 [eV] = -7.9139686 [eV/atom]; Hamiltonian = -1677.761 [eV] = -7.9139668 [eV/atom]; | 523.365766 -93.46968 -81.338214 | stress = | -93.46968 585.392793 -35.055686 | [MPa]. | -81.338214 -35.055686 482.48269 | time = 37 [g] = 37 [halt] = 1.8172 = 0.0185 [ps]: | 14.065602 0 0 | H = | 0 14.065602 0 | [A]; | 0 0 14.065602 | Treal = 0 [K], Tmd = 102.382 [K]; pote = -1680.5537 [eV] = -7.9271403 [eV/atom]; tote = -1677.75 [eV] = -7.913915 [eV/atom]; Hamiltonian = -1677.7496 [eV] = -7.9139131 [eV/atom]; | 520.421641 -94.614862 -81.877455 | stress = | -94.614862 579.826357 -36.118541 | [MPa]. | -81.877455 -36.118541 478.836481 | time = 38 [g] = 38 [halt] = 1.86631 = 0.019 [ps]: | 14.065622 0 0 | H = | 0 14.065622 0 | [A]; | 0 0 14.065622 | Treal = 0 [K], Tmd = 105.208 [K]; pote = -1680.6195 [eV] = -7.9274503 [eV/atom]; tote = -1677.7384 [eV] = -7.9138604 [eV/atom]; Hamiltonian = -1677.7379 [eV] = -7.9138582 [eV/atom]; | 516.065941 -95.651053 -82.295153 | stress = | -95.651053 572.669799 -37.331223 | [MPa]. | -82.295153 -37.331223 474.01281 | time = 39 [g] = 39 [halt] = 1.91543 = 0.0195 [ps]: | 14.065643 0 0 | H = | 0 14.065643 0 | [A]; | 0 0 14.065643 | Treal = 0 [K], Tmd = 108.54 [K]; pote = -1680.6988 [eV] = -7.9278243 [eV/atom]; tote = -1677.7265 [eV] = -7.9138044 [eV/atom]; Hamiltonian = -1677.726 [eV] = -7.9138021 [eV/atom]; | 510.396169 -96.574195 -82.601569 | stress = | -96.574195 564.054436 -38.690216 | [MPa]. | -82.601569 -38.690216 468.125473 | Configuration saved on file "md.cfg". time = 40 [g] = 40 [halt] = 1.96454 = 0.02 [ps]: | 14.065664 0 0 | H = | 0 14.065664 0 | [A]; | 0 0 14.065664 | Treal = 0 [K], Tmd = 112.322 [K]; pote = -1680.79 [eV] = -7.9282549 [eV/atom]; tote = -1677.7144 [eV] = -7.913747 [eV/atom]; Hamiltonian = -1677.7138 [eV] = -7.9137445 [eV/atom]; | 503.521745 -97.380341 -82.808074 | stress = | -97.380341 554.12553 -40.190655 | [MPa]. | -82.808074 -40.190655 461.299546 | time = 41 [g] = 41 [halt] = 2.01365 = 0.0205 [ps]: | 14.065686 0 0 | H = | 0 14.065686 0 | [A]; | 0 0 14.065686 | Treal = 0 [K], Tmd = 116.491 [K]; pote = -1680.8916 [eV] = -7.9287339 [eV/atom]; tote = -1677.7019 [eV] = -7.913688 [eV/atom]; Hamiltonian = -1677.7013 [eV] = -7.9136853 [eV/atom]; | 495.562761 -98.065794 -82.926971 | stress = | -98.065794 543.040584 -41.826321 | [MPa]. | -82.926971 -41.826321 453.669933 | time = 42 [g] = 42 [halt] = 2.06277 = 0.021 [ps]: | 14.065709 0 0 | H = | 0 14.065709 0 | [A]; | 0 0 14.065709 | Treal = 0 [K], Tmd = 120.983 [K]; pote = -1681.0016 [eV] = -7.9292528 [eV/atom]; tote = -1677.689 [eV] = -7.9136274 [eV/atom]; Hamiltonian = -1677.6884 [eV] = -7.9136245 [eV/atom]; | 486.648626 -98.627245 -82.971295 | stress = | -98.627245 530.967519 -43.589652 | [MPa]. | -82.971295 -43.589652 445.379799 | time = 43 [g] = 43 [halt] = 2.11188 = 0.0215 [ps]: | 14.065733 0 0 | H = | 0 14.065733 0 | [A]; | 0 0 14.065733 | Treal = 0 [K], Tmd = 125.728 [K]; pote = -1681.1181 [eV] = -7.9298026 [eV/atom]; tote = -1677.6758 [eV] = -7.913565 [eV/atom]; Hamiltonian = -1677.6751 [eV] = -7.9135619 [eV/atom]; | 476.916633 -99.061913 -82.954619 | stress = | -99.061913 518.082737 -45.471765 | [MPa]. | -82.954619 -45.471765 436.578937 | time = 44 [g] = 44 [halt] = 2.16099 = 0.022 [ps]: | 14.065757 0 0 | H = | 0 14.065757 0 | [A]; | 0 0 14.065757 | Treal = 0 [K], Tmd = 130.655 [K]; pote = -1681.2393 [eV] = -7.9303741 [eV/atom]; tote = -1677.6622 [eV] = -7.913501 [eV/atom]; Hamiltonian = -1677.6615 [eV] = -7.9134977 [eV/atom]; | 466.510449 -99.367669 -82.890839 | stress = | -99.367669 504.569107 -47.462492 | [MPa]. | -82.890839 -47.462492 427.422055 | time = 45 [g] = 45 [halt] = 2.21011 = 0.0225 [ps]: | 14.065783 0 0 | H = | 0 14.065783 0 | [A]; | 0 0 14.065783 | Treal = 0 [K], Tmd = 135.692 [K]; pote = -1681.3631 [eV] = -7.9309581 [eV/atom]; tote = -1677.6483 [eV] = -7.9134353 [eV/atom]; Hamiltonian = -1677.6475 [eV] = -7.9134318 [eV/atom]; | 455.578556 -99.543156 -82.793974 | stress = | -99.543156 490.613899 -49.550437 | [MPa]. | -82.793974 -49.550437 418.067028 | time = 46 [g] = 46 [halt] = 2.25922 = 0.023 [ps]: | 14.065809 0 0 | H = | 0 14.065809 0 | [A]; | 0 0 14.065809 | Treal = 0 [K], Tmd = 140.766 [K]; pote = -1681.4876 [eV] = -7.9315452 [eV/atom]; tote = -1677.634 [eV] = -7.9133679 [eV/atom]; Hamiltonian = -1677.6332 [eV] = -7.9133642 [eV/atom]; | 444.27265 -99.587892 -82.677962 | stress = | -99.587892 476.406671 -51.723042 | [MPa]. | -82.677962 -51.723042 408.673121 | time = 47 [g] = 47 [halt] = 2.30833 = 0.0235 [ps]: | 14.065835 0 0 | H = | 0 14.065835 0 | [A]; | 0 0 14.065835 | Treal = 0 [K], Tmd = 145.804 [K]; pote = -1681.6107 [eV] = -7.932126 [eV/atom]; tote = -1677.6194 [eV] = -7.913299 [eV/atom]; Hamiltonian = -1677.6186 [eV] = -7.9132951 [eV/atom]; | 432.746023 -99.502348 -82.556463 | stress = | -99.502348 462.137155 -53.96667 | [MPa]. | -82.556463 -53.96667 399.399205 | time = 48 [g] = 48 [halt] = 2.35745 = 0.024 [ps]: | 14.065863 0 0 | H = | 0 14.065863 0 | [A]; | 0 0 14.065863 | Treal = 0 [K], Tmd = 150.736 [K]; pote = -1681.7306 [eV] = -7.9326916 [eV/atom]; tote = -1677.6045 [eV] = -7.9132286 [eV/atom]; Hamiltonian = -1677.6036 [eV] = -7.9132245 [eV/atom]; | 421.151938 -99.288009 -82.442679 | stress = | -99.288009 447.993152 -56.266714 | [MPa]. | -82.442679 -56.266714 390.401984 | time = 49 [g] = 49 [halt] = 2.40656 = 0.0245 [ps]: | 14.065891 0 0 | H = | 0 14.065891 0 | [A]; | 0 0 14.065891 | Treal = 0 [K], Tmd = 155.492 [K]; pote = -1681.8454 [eV] = -7.933233 [eV/atom]; tote = -1677.5893 [eV] = -7.9131569 [eV/atom]; Hamiltonian = -1677.5883 [eV] = -7.9131525 [eV/atom]; | 409.642026 -98.947414 -82.349186 | stress = | -98.947414 434.158462 -58.607703 | [MPa]. | -82.349186 -58.607703 381.834254 | time = 50 [g] = 50 [halt] = 2.45567 = 0.025 [ps]: | 14.06592 0 0 | H = | 0 14.06592 0 | [A]; | 0 0 14.06592 | Treal = 0 [K], Tmd = 160.005 [K]; pote = -1681.9533 [eV] = -7.9337419 [eV/atom]; tote = -1677.5738 [eV] = -7.9130839 [eV/atom]; Hamiltonian = -1677.5728 [eV] = -7.9130793 [eV/atom]; | 398.364704 -98.484158 -82.287779 | stress = | -98.484158 420.810875 -60.973442 | [MPa]. | -82.287779 -60.973442 373.843211 | time = 51 [g] = 51 [halt] = 2.50479 = 0.0255 [ps]: | 14.065949 0 0 | H = | 0 14.065949 0 | [A]; | 0 0 14.065949 | Treal = 0 [K], Tmd = 164.213 [K]; pote = -1682.0526 [eV] = -7.9342102 [eV/atom]; tote = -1677.5581 [eV] = -7.9130097 [eV/atom]; Hamiltonian = -1677.5571 [eV] = -7.913005 [eV/atom]; | 387.463647 -97.902885 -82.269339 | stress = | -97.902885 408.120238 -63.347155 | [MPa]. | -82.269339 -63.347155 366.56882 | time = 52 [g] = 52 [halt] = 2.5539 = 0.026 [ps]: | 14.06598 0 0 | H = | 0 14.06598 0 | [A]; | 0 0 14.06598 | Treal = 0 [K], Tmd = 168.057 [K]; pote = -1682.1417 [eV] = -7.9346306 [eV/atom]; tote = -1677.5421 [eV] = -7.9129346 [eV/atom]; Hamiltonian = -1677.5411 [eV] = -7.9129296 [eV/atom]; | 377.076316 -97.20924 -82.303721 | stress = | -97.20924 396.246628 -65.711644 | [MPa]. | -82.303721 -65.711644 360.142275 | time = 53 [g] = 53 [halt] = 2.60301 = 0.0265 [ps]: | 14.06601 0 0 | H = | 0 14.06601 0 | [A]; | 0 0 14.06601 | Treal = 0 [K], Tmd = 171.482 [K]; pote = -1682.2192 [eV] = -7.9349962 [eV/atom]; tote = -1677.526 [eV] = -7.9128586 [eV/atom]; Hamiltonian = -1677.5249 [eV] = -7.9128534 [eV/atom]; | 367.332575 -96.409811 -82.399661 | stress = | -96.409811 385.338641 -68.049454 | [MPa]. | -82.399661 -68.049454 354.684546 | time = 54 [g] = 54 [halt] = 2.65213 = 0.027 [ps]: | 14.066042 0 0 | H = | 0 14.066042 0 | [A]; | 0 0 14.066042 | Treal = 0 [K], Tmd = 174.442 [K]; pote = -1682.2838 [eV] = -7.9353009 [eV/atom]; tote = -1677.5098 [eV] = -7.9127819 [eV/atom]; Hamiltonian = -1677.5086 [eV] = -7.9127765 [eV/atom]; | 358.353385 -95.512036 -82.564705 | stress = | -95.512036 375.531824 -70.343058 | [MPa]. | -82.564705 -70.343058 350.305042 | time = 55 [g] = 55 [halt] = 2.70124 = 0.0275 [ps]: | 14.066074 0 0 | H = | 0 14.066074 0 | [A]; | 0 0 14.066074 | Treal = 0 [K], Tmd = 176.892 [K]; pote = -1682.3344 [eV] = -7.9355395 [eV/atom]; tote = -1677.4934 [eV] = -7.9127046 [eV/atom]; Hamiltonian = -1677.4922 [eV] = -7.9126991 [eV/atom]; | 350.249614 -94.5241 -82.805158 | stress = | -94.5241 366.947255 -72.575034 | [MPa]. | -82.805158 -72.575034 347.100404 | time = 56 [g] = 56 [halt] = 2.75036 = 0.028 [ps]: | 14.066106 0 0 | H = | 0 14.066106 0 | [A]; | 0 0 14.066106 | Treal = 0 [K], Tmd = 178.798 [K]; pote = -1682.37 [eV] = -7.9357074 [eV/atom]; tote = -1677.4769 [eV] = -7.9126269 [eV/atom]; Hamiltonian = -1677.4757 [eV] = -7.9126211 [eV/atom]; | 343.120956 -93.454816 -83.126055 | stress = | -93.454816 359.690296 -74.728254 | [MPa]. | -83.126055 -74.728254 345.153429 | time = 57 [g] = 57 [halt] = 2.79947 = 0.0285 [ps]: | 14.066139 0 0 | H = | 0 14.066139 0 | [A]; | 0 0 14.066139 | Treal = 0 [K], Tmd = 180.13 [K]; pote = -1682.3898 [eV] = -7.935801 [eV/atom]; tote = -1677.4604 [eV] = -7.9125489 [eV/atom]; Hamiltonian = -1677.4591 [eV] = -7.9125429 [eV/atom]; | 337.054975 -92.313484 -83.53115 | stress = | -92.313484 353.849529 -76.786073 | [MPa]. | -83.53115 -76.786073 344.532144 | time = 58 [g] = 58 [halt] = 2.84858 = 0.029 [ps]: | 14.066173 0 0 | H = | 0 14.066173 0 | [A]; | 0 0 14.066173 | Treal = 0 [K], Tmd = 180.864 [K]; pote = -1682.3933 [eV] = -7.9358175 [eV/atom]; tote = -1677.4438 [eV] = -7.9124707 [eV/atom]; Hamiltonian = -1677.4425 [eV] = -7.9124645 [eV/atom]; | 332.126294 -91.109754 -84.022924 | stress = | -91.109754 349.495878 -78.732511 | [MPa]. | -84.022924 -78.732511 345.289037 | time = 59 [g] = 59 [halt] = 2.8977 = 0.0295 [ps]: | 14.066207 0 0 | H = | 0 14.066207 0 | [A]; | 0 0 14.066207 | Treal = 0 [K], Tmd = 180.987 [K]; pote = -1682.3801 [eV] = -7.935755 [eV/atom]; tote = -1677.4272 [eV] = -7.9123925 [eV/atom]; Hamiltonian = -1677.4259 [eV] = -7.9123861 [eV/atom]; | 328.395909 -89.853474 -84.602606 | stress = | -89.853474 346.68194 -80.552436 | [MPa]. | -84.602606 -80.552436 347.46046 | Configuration saved on file "md.cfg". time = 60 [g] = 60 [halt] = 2.94681 = 0.03 [ps]: | 14.066242 0 0 | H = | 0 14.066242 0 | [A]; | 0 0 14.066242 | Treal = 0 [K], Tmd = 180.489 [K]; pote = -1682.3499 [eV] = -7.9356128 [eV/atom]; tote = -1677.4106 [eV] = -7.9123144 [eV/atom]; Hamiltonian = -1677.4093 [eV] = -7.9123078 [eV/atom]; | 325.910665 -88.554543 -85.270213 | stress = | -88.554543 345.441511 -82.231731 | [MPa]. | -85.270213 -82.231731 351.066195 | time = 61 [g] = 61 [halt] = 2.99592 = 0.0305 [ps]: | 14.066277 0 0 | H = | 0 14.066277 0 | [A]; | 0 0 14.066277 | Treal = 0 [K], Tmd = 179.37 [K]; pote = -1682.3028 [eV] = -7.9353907 [eV/atom]; tote = -1677.3941 [eV] = -7.9122365 [eV/atom]; Hamiltonian = -1677.3927 [eV] = -7.9122297 [eV/atom]; | 324.702877 -87.222762 -86.024599 | stress = | -87.222762 345.789338 -83.757456 | [MPa]. | -86.024599 -83.757456 356.109205 | time = 62 [g] = 62 [halt] = 3.04504 = 0.031 [ps]: | 14.066313 0 0 | H = | 0 14.066313 0 | [A]; | 0 0 14.066313 | Treal = 0 [K], Tmd = 177.637 [K]; pote = -1682.239 [eV] = -7.9350899 [eV/atom]; tote = -1677.3777 [eV] = -7.9121591 [eV/atom]; Hamiltonian = -1677.3762 [eV] = -7.9121521 [eV/atom]; | 324.790102 -85.867697 -86.863512 | stress = | -85.867697 347.721064 -85.117995 | [MPa]. | -86.863512 -85.117995 362.57556 | time = 63 [g] = 63 [halt] = 3.09415 = 0.0315 [ps]: | 14.066349 0 0 | H = | 0 14.066349 0 | [A]; | 0 0 14.066349 | Treal = 0 [K], Tmd = 175.301 [K]; pote = -1682.1589 [eV] = -7.934712 [eV/atom]; tote = -1677.3614 [eV] = -7.9120822 [eV/atom]; Hamiltonian = -1677.3599 [eV] = -7.912075 [eV/atom]; | 326.175073 -84.498544 -87.783667 | stress = | -84.498544 351.213402 -86.303188 | [MPa]. | -87.783667 -86.303188 370.434548 | time = 64 [g] = 64 [halt] = 3.14326 = 0.032 [ps]: | 14.066386 0 0 | H = | 0 14.066386 0 | [A]; | 0 0 14.066386 | Treal = 0 [K], Tmd = 172.385 [K]; pote = -1682.0631 [eV] = -7.9342599 [eV/atom]; tote = -1677.3453 [eV] = -7.912006 [eV/atom]; Hamiltonian = -1677.3437 [eV] = -7.9119986 [eV/atom]; | 328.845783 -83.124018 -88.780818 | stress = | -83.124018 356.224505 -87.304438 | [MPa]. | -88.780818 -87.304438 379.638961 | time = 65 [g] = 65 [halt] = 3.19238 = 0.0325 [ps]: | 14.066424 0 0 | H = | 0 14.066424 0 | [A]; | 0 0 14.066424 | Treal = 0 [K], Tmd = 168.915 [K]; pote = -1681.9523 [eV] = -7.9337373 [eV/atom]; tote = -1677.3293 [eV] = -7.9119307 [eV/atom]; Hamiltonian = -1677.3277 [eV] = -7.911923 [eV/atom]; | 332.775717 -81.752242 -89.849836 | stress = | -81.752242 362.694548 -88.114818 | [MPa]. | -89.849836 -88.114818 390.125568 | time = 66 [g] = 66 [halt] = 3.24149 = 0.033 [ps]: | 14.066462 0 0 | H = | 0 14.066462 0 | [A]; | 0 0 14.066462 | Treal = 0 [K], Tmd = 164.923 [K]; pote = -1681.8275 [eV] = -7.9331485 [eV/atom]; tote = -1677.3136 [eV] = -7.9118564 [eV/atom]; Hamiltonian = -1677.3119 [eV] = -7.9118485 [eV/atom]; | 337.924238 -80.390667 -90.984793 | stress = | -80.390667 370.546493 -88.729137 | [MPa]. | -90.984793 -88.729137 401.815754 | time = 67 [g] = 67 [halt] = 3.2906 = 0.0335 [ps]: | 14.066501 0 0 | H = | 0 14.066501 0 | [A]; | 0 0 14.066501 | Treal = 0 [K], Tmd = 160.45 [K]; pote = -1681.6897 [eV] = -7.9324987 [eV/atom]; tote = -1677.2981 [eV] = -7.9117833 [eV/atom]; Hamiltonian = -1677.2963 [eV] = -7.9117751 [eV/atom]; | 344.237114 -79.046001 -92.179047 | stress = | -79.046001 379.687053 -89.144002 | [MPa]. | -92.179047 -89.144002 414.616326 | time = 68 [g] = 68 [halt] = 3.33972 = 0.034 [ps]: | 14.06654 0 0 | H = | 0 14.06654 0 | [A]; | 0 0 14.06654 | Treal = 0 [K], Tmd = 155.539 [K]; pote = -1681.5403 [eV] = -7.9317938 [eV/atom]; tote = -1677.2829 [eV] = -7.9117116 [eV/atom]; Hamiltonian = -1677.2811 [eV] = -7.9117032 [eV/atom]; | 351.647177 -77.724163 -93.425325 | stress = | -77.724163 390.007821 -89.35786 | [MPa]. | -93.425325 -89.35786 428.42048 | time = 69 [g] = 69 [halt] = 3.38883 = 0.0345 [ps]: | 14.06658 0 0 | H = | 0 14.06658 0 | [A]; | 0 0 14.06658 | Treal = 0 [K], Tmd = 150.24 [K]; pote = -1681.3806 [eV] = -7.9310404 [eV/atom]; tote = -1677.268 [eV] = -7.9116414 [eV/atom]; Hamiltonian = -1677.2661 [eV] = -7.9116327 [eV/atom]; | 360.075114 -76.43025 -94.715812 | stress = | -76.43025 401.386565 -89.371015 | [MPa]. | -94.715812 -89.371015 443.108913 | time = 70 [g] = 70 [halt] = 3.43794 = 0.035 [ps]: | 14.066621 0 0 | H = | 0 14.066621 0 | [A]; | 0 0 14.066621 | Treal = 0 [K], Tmd = 144.607 [K]; pote = -1681.212 [eV] = -7.9302455 [eV/atom]; tote = -1677.2535 [eV] = -7.9115729 [eV/atom]; Hamiltonian = -1677.2516 [eV] = -7.9115639 [eV/atom]; | 369.430376 -75.168532 -96.042234 | stress = | -75.168532 413.688655 -89.185633 | [MPa]. | -96.042234 -89.185633 458.551077 | time = 71 [g] = 71 [halt] = 3.48706 = 0.0355 [ps]: | 14.066662 0 0 | H = | 0 14.066662 0 | [A]; | 0 0 14.066662 | Treal = 0 [K], Tmd = 138.697 [K]; pote = -1681.0364 [eV] = -7.9294168 [eV/atom]; tote = -1677.2393 [eV] = -7.9115064 [eV/atom]; Hamiltonian = -1677.2374 [eV] = -7.911497 [eV/atom]; | 379.612194 -73.942452 -97.39594 | stress = | -73.942452 426.768635 -88.805733 | [MPa]. | -97.39594 -88.805733 474.606543 | time = 72 [g] = 72 [halt] = 3.53617 = 0.036 [ps]: | 14.066704 0 0 | H = | 0 14.066704 0 | [A]; | 0 0 14.066704 | Treal = 0 [K], Tmd = 132.572 [K]; pote = -1680.8552 [eV] = -7.9285622 [eV/atom]; tote = -1677.2257 [eV] = -7.9114418 [eV/atom]; Hamiltonian = -1677.2236 [eV] = -7.9114322 [eV/atom]; | 390.510693 -72.754657 -98.76799 | stress = | -72.754657 440.471889 -88.237158 | [MPa]. | -98.76799 -88.237158 491.126488 | time = 73 [g] = 73 [halt] = 3.58528 = 0.0365 [ps]: | 14.066747 0 0 | H = | 0 14.066747 0 | [A]; | 0 0 14.066747 | Treal = 0 [K], Tmd = 126.294 [K]; pote = -1680.6703 [eV] = -7.92769 [eV/atom]; tote = -1677.2124 [eV] = -7.9113794 [eV/atom]; Hamiltonian = -1677.2103 [eV] = -7.9113694 [eV/atom]; | 402.008087 -71.607033 -100.149231 | stress = | -71.607033 454.636405 -87.487537 | [MPa]. | -100.149231 -87.487537 507.955256 | time = 74 [g] = 74 [halt] = 3.6344 = 0.037 [ps]: | 14.066791 0 0 | H = | 0 14.066791 0 | [A]; | 0 0 14.066791 | Treal = 0 [K], Tmd = 119.93 [K]; pote = -1680.4835 [eV] = -7.9268088 [eV/atom]; tote = -1677.1997 [eV] = -7.9113193 [eV/atom]; Hamiltonian = -1677.1975 [eV] = -7.911309 [eV/atom]; | 413.979953 -70.50076 -101.530377 | stress = | -70.50076 469.094598 -86.566232 | [MPa]. | -101.530377 -86.566232 524.932004 | time = 75 [g] = 75 [halt] = 3.68351 = 0.0375 [ps]: | 14.066835 0 0 | H = | 0 14.066835 0 | [A]; | 0 0 14.066835 | Treal = 0 [K], Tmd = 113.545 [K]; pote = -1680.2966 [eV] = -7.9259273 [eV/atom]; tote = -1677.1875 [eV] = -7.9112616 [eV/atom]; Hamiltonian = -1677.1852 [eV] = -7.9112509 [eV/atom]; | 426.296549 -69.436374 -102.902086 | stress = | -69.436374 483.675192 -85.484274 | [MPa]. | -102.902086 -85.484274 541.892398 | time = 76 [g] = 76 [halt] = 3.73263 = 0.038 [ps]: | 14.06688 0 0 | H = | 0 14.06688 0 | [A]; | 0 0 14.06688 | Treal = 0 [K], Tmd = 107.207 [K]; pote = -1680.1115 [eV] = -7.9250542 [eV/atom]; tote = -1677.1757 [eV] = -7.9112063 [eV/atom]; Hamiltonian = -1677.1734 [eV] = -7.9111953 [eV/atom]; | 438.824192 -68.413845 -104.255031 | stress = | -68.413845 498.205115 -84.254287 | [MPa]. | -104.255031 -84.254287 558.670341 | time = 77 [g] = 77 [halt] = 3.78174 = 0.0385 [ps]: | 14.066926 0 0 | H = | 0 14.066926 0 | [A]; | 0 0 14.066926 | Treal = 0 [K], Tmd = 100.982 [K]; pote = -1679.93 [eV] = -7.9241982 [eV/atom]; tote = -1677.1646 [eV] = -7.9111536 [eV/atom]; Hamiltonian = -1677.1621 [eV] = -7.9111421 [eV/atom]; | 451.426644 -67.432653 -105.579966 | stress = | -67.432653 512.511408 -82.890404 | [MPa]. | -105.579966 -82.890404 575.099725 | time = 78 [g] = 78 [halt] = 3.83085 = 0.039 [ps]: | 14.066973 0 0 | H = | 0 14.066973 0 | [A]; | 0 0 14.066973 | Treal = 0 [K], Tmd = 94.9368 [K]; pote = -1679.754 [eV] = -7.9233677 [eV/atom]; tote = -1677.1539 [eV] = -7.9111034 [eV/atom]; Hamiltonian = -1677.1514 [eV] = -7.9110915 [eV/atom]; | 463.966528 -66.491874 -106.867795 | stress = | -66.491874 526.423107 -81.408165 | [MPa]. | -106.867795 -81.408165 591.016165 | time = 79 [g] = 79 [halt] = 3.87997 = 0.0395 [ps]: | 14.06702 0 0 | H = | 0 14.06702 0 | [A]; | 0 0 14.06702 | Treal = 0 [K], Tmd = 89.1353 [K]; pote = -1679.5851 [eV] = -7.9225712 [eV/atom]; tote = -1677.1438 [eV] = -7.9110557 [eV/atom]; Hamiltonian = -1677.1412 [eV] = -7.9110434 [eV/atom]; | 476.306733 -65.590276 -108.109628 | stress = | -65.590276 539.773094 -79.824416 | [MPa]. | -108.109628 -79.824416 606.258723 | Configuration saved on file "md.cfg". time = 80 [g] = 80 [halt] = 3.92908 = 0.04 [ps]: | 14.067069 0 0 | H = | 0 14.067069 0 | [A]; | 0 0 14.067069 | Treal = 0 [K], Tmd = 83.6397 [K]; pote = -1679.4251 [eV] = -7.9218165 [eV/atom]; tote = -1677.1342 [eV] = -7.9110105 [eV/atom]; Hamiltonian = -1677.1315 [eV] = -7.9109977 [eV/atom]; | 488.311801 -64.726401 -109.296834 | stress = | -64.726401 552.399879 -78.157185 | [MPa]. | -109.296834 -78.157185 620.671577 | time = 81 [g] = 81 [halt] = 3.97819 = 0.0405 [ps]: | 14.067118 0 0 | H = | 0 14.067118 0 | [A]; | 0 0 14.067118 | Treal = 0 [K], Tmd = 78.5094 [K]; pote = -1679.2756 [eV] = -7.9211113 [eV/atom]; tote = -1677.1251 [eV] = -7.9109677 [eV/atom]; Hamiltonian = -1677.1223 [eV] = -7.9109544 [eV/atom]; | 499.849284 -63.89866 -110.421087 | stress = | -63.89866 564.149309 -76.425553 | [MPa]. | -110.421087 -76.425553 634.105632 | time = 82 [g] = 82 [halt] = 4.02731 = 0.041 [ps]: | 14.067168 0 0 | H = | 0 14.067168 0 | [A]; | 0 0 14.067168 | Treal = 0 [K], Tmd = 73.8001 [K]; pote = -1679.1381 [eV] = -7.9204626 [eV/atom]; tote = -1677.1165 [eV] = -7.910927 [eV/atom]; Hamiltonian = -1677.1136 [eV] = -7.9109132 [eV/atom]; | 510.791057 -63.105414 -111.474406 | stress = | -63.105414 574.876175 -74.649517 | [MPa]. | -111.474406 -74.649517 646.420042 | time = 83 [g] = 83 [halt] = 4.07642 = 0.0415 [ps]: | 14.06722 0 0 | H = | 0 14.06722 0 | [A]; | 0 0 14.06722 | Treal = 0 [K], Tmd = 69.5636 [K]; pote = -1679.0139 [eV] = -7.919877 [eV/atom]; tote = -1677.1083 [eV] = -7.9108884 [eV/atom]; Hamiltonian = -1677.1053 [eV] = -7.9108741 [eV/atom]; | 521.014571 -62.345062 -112.449191 | stress = | -62.345062 584.445704 -72.849834 | [MPa]. | -112.449191 -72.849834 657.483648 | time = 84 [g] = 84 [halt] = 4.12553 = 0.042 [ps]: | 14.067272 0 0 | H = | 0 14.067272 0 | [A]; | 0 0 14.067272 | Treal = 0 [K], Tmd = 65.8471 [K]; pote = -1678.9044 [eV] = -7.9193602 [eV/atom]; tote = -1677.1005 [eV] = -7.9108516 [eV/atom]; Hamiltonian = -1677.0974 [eV] = -7.9108368 [eV/atom]; | 530.404029 -61.616109 -113.338244 | stress = | -61.616109 592.734923 -71.047861 | [MPa]. | -113.338244 -71.047861 667.176284 | time = 85 [g] = 85 [halt] = 4.17465 = 0.0425 [ps]: | 14.067325 0 0 | H = | 0 14.067325 0 | [A]; | 0 0 14.067325 | Treal = 0 [K], Tmd = 62.6926 [K]; pote = -1678.8105 [eV] = -7.9189176 [eV/atom]; tote = -1677.0931 [eV] = -7.9108164 [eV/atom]; Hamiltonian = -1677.0898 [eV] = -7.910801 [eV/atom]; | 538.851483 -60.917238 -114.134791 | stress = | -60.917238 599.633871 -69.265381 | [MPa]. | -114.134791 -69.265381 675.389966 | time = 86 [g] = 86 [halt] = 4.22376 = 0.043 [ps]: | 14.067379 0 0 | H = | 0 14.067379 0 | [A]; | 0 0 14.067379 | Treal = 0 [K], Tmd = 60.1368 [K]; pote = -1678.7334 [eV] = -7.9185536 [eV/atom]; tote = -1677.0859 [eV] = -7.9107825 [eV/atom]; Hamiltonian = -1677.0825 [eV] = -7.9107665 [eV/atom]; | 546.25784 -60.247366 -114.832497 | stress = | -60.247366 605.046659 -67.52442 | [MPa]. | -114.832497 -67.52442 682.029933 | time = 87 [g] = 87 [halt] = 4.27287 = 0.0435 [ps]: | 14.067434 0 0 | H = | 0 14.067434 0 | [A]; | 0 0 14.067434 | Treal = 0 [K], Tmd = 58.2104 [K]; pote = -1678.6736 [eV] = -7.9182719 [eV/atom]; tote = -1677.0789 [eV] = -7.9107496 [eV/atom]; Hamiltonian = -1677.0754 [eV] = -7.910733 [eV/atom]; | 552.533756 -59.605693 -115.425469 | stress = | -59.605693 608.892362 -65.847056 | [MPa]. | -115.425469 -65.847056 687.015542 | time = 88 [g] = 88 [halt] = 4.32199 = 0.044 [ps]: | 14.067491 0 0 | H = | 0 14.067491 0 | [A]; | 0 0 14.067491 | Treal = 0 [K], Tmd = 56.9378 [K]; pote = -1678.632 [eV] = -7.9180753 [eV/atom]; tote = -1677.0721 [eV] = -7.9107173 [eV/atom]; Hamiltonian = -1677.0684 [eV] = -7.9107001 [eV/atom]; | 557.600427 -58.991738 -115.908266 | stress = | -58.991738 611.105736 -64.255215 | [MPa]. | -115.908266 -64.255215 690.280999 | time = 89 [g] = 89 [halt] = 4.3711 = 0.0445 [ps]: | 14.067548 0 0 | H = | 0 14.067548 0 | [A]; | 0 0 14.067548 | Treal = 0 [K], Tmd = 56.3373 [K]; pote = -1678.6087 [eV] = -7.9179658 [eV/atom]; tote = -1677.0653 [eV] = -7.9106854 [eV/atom]; Hamiltonian = -1677.0615 [eV] = -7.9106676 [eV/atom]; | 561.390258 -58.405367 -116.275892 | stress = | -58.405367 611.637753 -62.770467 | [MPa]. | -116.275892 -62.770467 691.775925 | time = 90 [g] = 90 [halt] = 4.42021 = 0.045 [ps]: | 14.067606 0 0 | H = | 0 14.067606 0 | [A]; | 0 0 14.067606 | Treal = 0 [K], Tmd = 56.4203 [K]; pote = -1678.6042 [eV] = -7.9179446 [eV/atom]; tote = -1677.0585 [eV] = -7.9106534 [eV/atom]; Hamiltonian = -1677.0546 [eV] = -7.910635 [eV/atom]; | 563.84741 -57.846808 -116.523801 | stress = | -57.846808 610.455954 -61.413806 | [MPa]. | -116.523801 -61.413806 691.465747 | time = 91 [g] = 91 [halt] = 4.46933 = 0.0455 [ps]: | 14.067665 0 0 | H = | 0 14.067665 0 | [A]; | 0 0 14.067665 | Treal = 0 [K], Tmd = 57.1918 [K]; pote = -1678.6185 [eV] = -7.9180119 [eV/atom]; tote = -1677.0517 [eV] = -7.9106211 [eV/atom]; Hamiltonian = -1677.0476 [eV] = -7.910602 [eV/atom]; | 564.928222 -57.316655 -116.647891 | stress = | -57.316655 607.544617 -60.205439 | [MPa]. | -116.647891 -60.205439 689.331928 | time = 92 [g] = 92 [halt] = 4.51844 = 0.046 [ps]: | 14.067725 0 0 | H = | 0 14.067725 0 | [A]; | 0 0 14.067725 | Treal = 0 [K], Tmd = 58.6498 [K]; pote = -1678.6514 [eV] = -7.9181671 [eV/atom]; tote = -1677.0447 [eV] = -7.910588 [eV/atom]; Hamiltonian = -1677.0405 [eV] = -7.9105683 [eV/atom]; | 564.601505 -56.815862 -116.644502 | stress = | -56.815862 602.904741 -59.164558 | [MPa]. | -116.644502 -59.164558 685.372012 | time = 93 [g] = 93 [halt] = 4.56755 = 0.0465 [ps]: | 14.067787 0 0 | H = | 0 14.067787 0 | [A]; | 0 0 14.067787 | Treal = 0 [K], Tmd = 60.7859 [K]; pote = -1678.7027 [eV] = -7.9184088 [eV/atom]; tote = -1677.0374 [eV] = -7.9105538 [eV/atom]; Hamiltonian = -1677.0331 [eV] = -7.9105334 [eV/atom]; | 562.8487 -56.345726 -116.510424 | stress = | -56.345726 596.553846 -58.309125 | [MPa]. | -116.510424 -58.309125 679.599511 | time = 94 [g] = 94 [halt] = 4.61667 = 0.047 [ps]: | 14.067849 0 0 | H = | 0 14.067849 0 | [A]; | 0 0 14.067849 | Treal = 0 [K], Tmd = 63.585 [K]; pote = -1678.7718 [eV] = -7.9187348 [eV/atom]; tote = -1677.0299 [eV] = -7.9105183 [eV/atom]; Hamiltonian = -1677.0254 [eV] = -7.9104972 [eV/atom]; | 559.66392 -55.907864 -116.242893 | stress = | -55.907864 588.525606 -57.655652 | [MPa]. | -116.242893 -57.655652 672.043617 | time = 95 [g] = 95 [halt] = 4.66578 = 0.0475 [ps]: | 14.067912 0 0 | H = | 0 14.067912 0 | [A]; | 0 0 14.067912 | Treal = 0 [K], Tmd = 67.0259 [K]; pote = -1678.8581 [eV] = -7.9191419 [eV/atom]; tote = -1677.022 [eV] = -7.9104811 [eV/atom]; Hamiltonian = -1677.0174 [eV] = -7.9104593 [eV/atom]; | 555.05385 -55.504177 -115.839606 | stress = | -55.504177 578.869308 -57.218988 | [MPa]. | -115.839606 -57.218988 662.748769 | time = 96 [g] = 96 [halt] = 4.71489 = 0.048 [ps]: | 14.067976 0 0 | H = | 0 14.067976 0 | [A]; | 0 0 14.067976 | Treal = 0 [K], Tmd = 71.081 [K]; pote = -1678.9608 [eV] = -7.9196264 [eV/atom]; tote = -1677.0137 [eV] = -7.9104419 [eV/atom]; Hamiltonian = -1677.0089 [eV] = -7.9104195 [eV/atom]; | 549.03754 -55.136807 -115.298733 | stress = | -55.136807 567.649153 -57.012118 | [MPa]. | -115.298733 -57.012118 651.774056 | time = 97 [g] = 97 [halt] = 4.76401 = 0.0485 [ps]: | 14.068041 0 0 | H = | 0 14.068041 0 | [A]; | 0 0 14.068041 | Treal = 0 [K], Tmd = 75.7172 [K]; pote = -1679.0789 [eV] = -7.9201836 [eV/atom]; tote = -1677.0049 [eV] = -7.9104005 [eV/atom]; Hamiltonian = -1677 [eV] = -7.9103774 [eV/atom]; | 541.646066 -54.808092 -114.618938 | stress = | -54.808092 554.943411 -57.045965 | [MPa]. | -114.618938 -57.045965 639.192495 | time = 98 [g] = 98 [halt] = 4.81312 = 0.049 [ps]: | 14.068108 0 0 | H = | 0 14.068108 0 | [A]; | 0 0 14.068108 | Treal = 0 [K], Tmd = 80.8961 [K]; pote = -1679.2114 [eV] = -7.9208085 [eV/atom]; tote = -1676.9956 [eV] = -7.9103567 [eV/atom]; Hamiltonian = -1676.9906 [eV] = -7.910333 [eV/atom]; | 532.922087 -54.52051 -113.799403 | stress = | -54.52051 540.843441 -57.329223 | [MPa]. | -113.799403 -57.329223 625.090165 | time = 99 [g] = 99 [halt] = 4.86224 = 0.0495 [ps]: | 14.068175 0 0 | H = | 0 14.068175 0 | [A]; | 0 0 14.068175 | Treal = 0 [K], Tmd = 86.5743 [K]; pote = -1679.357 [eV] = -7.9214952 [eV/atom]; tote = -1676.9858 [eV] = -7.9103104 [eV/atom]; Hamiltonian = -1676.9806 [eV] = -7.910286 [eV/atom]; | 522.919291 -54.276624 -112.839858 | stress = | -54.276624 525.452585 -57.86819 | [MPa]. | -112.839858 -57.86819 609.565236 | Configuration saved on file "md.cfg". time = 100 [g] = 100 [halt] = 4.91135 = 0.05 [ps]: | 14.068243 0 0 | H = | 0 14.068243 0 | [A]; | 0 0 14.068243 | Treal = 0 [K], Tmd = 92.7042 [K]; pote = -1679.5144 [eV] = -7.9222375 [eV/atom]; tote = -1676.9754 [eV] = -7.9102614 [eV/atom]; Hamiltonian = -1676.9701 [eV] = -7.9102363 [eV/atom]; | 511.701747 -54.079017 -111.740617 | stress = | -54.079017 508.884962 -58.666644 | [MPa]. | -111.740617 -58.666644 592.726892 | time = 101 [g] = 101 [halt] = 4.96046 = 0.0505 [ps]: | 14.068311 0 0 | H = | 0 14.068311 0 | [A]; | 0 0 14.068311 | Treal = 0 [K], Tmd = 99.2341 [K]; pote = -1679.6821 [eV] = -7.9230286 [eV/atom]; tote = -1676.9644 [eV] = -7.9102096 [eV/atom]; Hamiltonian = -1676.959 [eV] = -7.9101839 [eV/atom]; | 499.343162 -53.930234 -110.502618 | stress = | -53.930234 491.264162 -59.725729 | [MPa]. | -110.502618 -59.725729 574.694162 | time = 102 [g] = 102 [halt] = 5.00958 = 0.051 [ps]: | 14.068381 0 0 | H = | 0 14.068381 0 | [A]; | 0 0 14.068381 | Treal = 0 [K], Tmd = 106.109 [K]; pote = -1679.8586 [eV] = -7.9238613 [eV/atom]; tote = -1676.9529 [eV] = -7.910155 [eV/atom]; Hamiltonian = -1676.9473 [eV] = -7.9101287 [eV/atom]; | 485.926063 -53.832715 -109.127457 | stress = | -53.832715 472.721867 -61.043882 | [MPa]. | -109.127457 -61.043882 555.594678 | time = 103 [g] = 103 [halt] = 5.05869 = 0.0515 [ps]: | 14.068452 0 0 | H = | 0 14.068452 0 | [A]; | 0 0 14.068452 | Treal = 0 [K], Tmd = 113.272 [K]; pote = -1680.0424 [eV] = -7.9247283 [eV/atom]; tote = -1676.9407 [eV] = -7.9100977 [eV/atom]; Hamiltonian = -1676.935 [eV] = -7.9100708 [eV/atom]; | 471.540903 -53.788733 -107.617434 | stress = | -53.788733 453.396418 -62.616788 | [MPa]. | -107.617434 -62.616788 535.563372 | time = 104 [g] = 104 [halt] = 5.1078 = 0.052 [ps]: | 14.068523 0 0 | H = | 0 14.068523 0 | [A]; | 0 0 14.068523 | Treal = 0 [K], Tmd = 120.664 [K]; pote = -1680.2318 [eV] = -7.9256218 [eV/atom]; tote = -1676.928 [eV] = -7.9100375 [eV/atom]; Hamiltonian = -1676.9221 [eV] = -7.91001 [eV/atom]; | 456.285113 -53.800333 -105.975592 | stress = | -53.800333 433.431327 -64.437376 | [MPa]. | -105.975592 -64.437376 514.741131 | time = 105 [g] = 105 [halt] = 5.15692 = 0.0525 [ps]: | 14.068595 0 0 | H = | 0 14.068595 0 | [A]; | 0 0 14.068595 | Treal = 0 [K], Tmd = 128.224 [K]; pote = -1680.4253 [eV] = -7.9265342 [eV/atom]; tote = -1676.9146 [eV] = -7.9099747 [eV/atom]; Hamiltonian = -1676.9087 [eV] = -7.9099466 [eV/atom]; | 440.262099 -53.869278 -104.20575 | stress = | -53.869278 412.973775 -66.49585 | [MPa]. | -104.20575 -66.49585 493.273417 | time = 106 [g] = 106 [halt] = 5.20603 = 0.053 [ps]: | 14.068668 0 0 | H = | 0 14.068668 0 | [A]; | 0 0 14.068668 | Treal = 0 [K], Tmd = 135.89 [K]; pote = -1680.621 [eV] = -7.9274576 [eV/atom]; tote = -1676.9008 [eV] = -7.9099093 [eV/atom]; Hamiltonian = -1676.8947 [eV] = -7.9098806 [eV/atom]; | 423.580205 -53.996989 -102.312538 | stress = | -53.996989 392.173092 -68.779758 | [MPa]. | -102.312538 -68.779758 471.30887 | time = 107 [g] = 107 [halt] = 5.25514 = 0.0535 [ps]: | 14.068741 0 0 | H = | 0 14.068741 0 | [A]; | 0 0 14.068741 | Treal = 0 [K], Tmd = 143.601 [K]; pote = -1680.8175 [eV] = -7.9283842 [eV/atom]; tote = -1676.8864 [eV] = -7.9098414 [eV/atom]; Hamiltonian = -1676.8802 [eV] = -7.9098122 [eV/atom]; | 406.351641 -54.184505 -100.30142 | stress = | -54.184505 371.179247 -71.274106 | [MPa]. | -100.30142 -71.274106 448.997917 | time = 108 [g] = 108 [halt] = 5.30426 = 0.054 [ps]: | 14.068815 0 0 | H = | 0 14.068815 0 | [A]; | 0 0 14.068815 | Treal = 0 [K], Tmd = 151.296 [K]; pote = -1681.0129 [eV] = -7.9293063 [eV/atom]; tote = -1676.8715 [eV] = -7.9097711 [eV/atom]; Hamiltonian = -1676.8652 [eV] = -7.9097414 [eV/atom]; | 388.69141 -54.432438 -98.178712 | stress = | -54.432438 350.14136 -73.961506 | [MPa]. | -98.178712 -73.961506 426.491385 | time = 109 [g] = 109 [halt] = 5.35337 = 0.0545 [ps]: | 14.06889 0 0 | H = | 0 14.06889 0 | [A]; | 0 0 14.06889 | Treal = 0 [K], Tmd = 158.916 [K]; pote = -1681.2059 [eV] = -7.9302163 [eV/atom]; tote = -1676.8561 [eV] = -7.9096987 [eV/atom]; Hamiltonian = -1676.8497 [eV] = -7.9096685 [eV/atom]; | 370.71621 -54.740943 -95.951591 | stress = | -54.740943 329.206247 -76.822363 | [MPa]. | -95.951591 -76.822363 403.939141 | time = 110 [g] = 110 [halt] = 5.40248 = 0.055 [ps]: | 14.068966 0 0 | H = | 0 14.068966 0 | [A]; | 0 0 14.068966 | Treal = 0 [K], Tmd = 166.403 [K]; pote = -1681.3947 [eV] = -7.9311071 [eV/atom]; tote = -1676.8403 [eV] = -7.9096243 [eV/atom]; Hamiltonian = -1676.8338 [eV] = -7.9095936 [eV/atom]; | 352.543362 -55.109691 -93.628089 | stress = | -55.109691 308.517023 -79.835099 | [MPa]. | -93.628089 -79.835099 381.488772 | time = 111 [g] = 111 [halt] = 5.4516 = 0.0555 [ps]: | 14.069042 0 0 | H = | 0 14.069042 0 | [A]; | 0 0 14.069042 | Treal = 0 [K], Tmd = 173.701 [K]; pote = -1681.578 [eV] = -7.9319716 [eV/atom]; tote = -1676.8242 [eV] = -7.909548 [eV/atom]; Hamiltonian = -1676.8176 [eV] = -7.9095169 [eV/atom]; | 334.289742 -55.537855 -91.217083 | stress = | -55.537855 288.211761 -82.976402 | [MPa]. | -91.217083 -82.976402 359.284312 | time = 112 [g] = 112 [halt] = 5.50071 = 0.056 [ps]: | 14.069118 0 0 | H = | 0 14.069118 0 | [A]; | 0 0 14.069118 | Treal = 0 [K], Tmd = 180.759 [K]; pote = -1681.7543 [eV] = -7.9328032 [eV/atom]; tote = -1676.8076 [eV] = -7.90947 [eV/atom]; Hamiltonian = -1676.801 [eV] = -7.9094385 [eV/atom]; | 316.070744 -56.024103 -88.728268 | stress = | -56.024103 268.422234 -86.221504 | [MPa]. | -88.728268 -86.221504 337.465027 | time = 113 [g] = 113 [halt] = 5.54982 = 0.0565 [ps]: | 14.069195 0 0 | H = | 0 14.069195 0 | [A]; | 0 0 14.069195 | Treal = 0 [K], Tmd = 187.527 [K]; pote = -1681.9223 [eV] = -7.9335959 [eV/atom]; tote = -1676.7908 [eV] = -7.9093906 [eV/atom]; Hamiltonian = -1676.784 [eV] = -7.9093587 [eV/atom]; | 297.999285 -56.566596 -86.172116 | stress = | -56.566596 249.272744 -89.544477 | [MPa]. | -86.172116 -89.544477 316.164276 | time = 114 [g] = 114 [halt] = 5.59894 = 0.057 [ps]: | 14.069272 0 0 | H = | 0 14.069272 0 | [A]; | 0 0 14.069272 | Treal = 0 [K], Tmd = 193.959 [K]; pote = -1682.0809 [eV] = -7.934344 [eV/atom]; tote = -1676.7737 [eV] = -7.9093099 [eV/atom]; Hamiltonian = -1676.7668 [eV] = -7.9092776 [eV/atom]; | 280.184847 -57.163005 -83.55983 | stress = | -57.163005 230.87905 -92.918544 | [MPa]. | -83.55983 -92.918544 295.508441 | time = 115 [g] = 115 [halt] = 5.64805 = 0.0575 [ps]: | 14.06935 0 0 | H = | 0 14.06935 0 | [A]; | 0 0 14.06935 | Treal = 0 [K], Tmd = 200.015 [K]; pote = -1682.229 [eV] = -7.9350423 [eV/atom]; tote = -1676.7563 [eV] = -7.909228 [eV/atom]; Hamiltonian = -1676.7494 [eV] = -7.9091953 [eV/atom]; | 262.732586 -57.810517 -80.903279 | stress = | -57.810517 213.347401 -96.316394 | [MPa]. | -80.903279 -96.316394 275.615953 | time = 116 [g] = 116 [halt] = 5.69716 = 0.058 [ps]: | 14.069429 0 0 | H = | 0 14.069429 0 | [A]; | 0 0 14.069429 | Treal = 0 [K], Tmd = 205.658 [K]; pote = -1682.3655 [eV] = -7.9356864 [eV/atom]; tote = -1676.7388 [eV] = -7.9091451 [eV/atom]; Hamiltonian = -1676.7318 [eV] = -7.9091121 [eV/atom]; | 245.742494 -58.505868 -78.214922 | stress = | -58.505868 196.773688 -99.7105 | [MPa]. | -78.214922 -99.7105 256.596405 | time = 117 [g] = 117 [halt] = 5.74628 = 0.0585 [ps]: | 14.069507 0 0 | H = | 0 14.069507 0 | [A]; | 0 0 14.069507 | Treal = 0 [K], Tmd = 210.856 [K]; pote = -1682.4897 [eV] = -7.9362723 [eV/atom]; tote = -1676.721 [eV] = -7.9090614 [eV/atom]; Hamiltonian = -1676.7139 [eV] = -7.9090281 [eV/atom]; | 229.30864 -59.245358 -75.507723 | stress = | -59.245358 181.242717 -103.073428 | [MPa]. | -75.507723 -103.073428 238.549764 | time = 118 [g] = 118 [halt] = 5.79539 = 0.059 [ps]: | 14.069586 0 0 | H = | 0 14.069586 0 | [A]; | 0 0 14.069586 | Treal = 0 [K], Tmd = 215.583 [K]; pote = -1682.6009 [eV] = -7.9367966 [eV/atom]; tote = -1676.7031 [eV] = -7.9089769 [eV/atom]; Hamiltonian = -1676.696 [eV] = -7.9089433 [eV/atom]; | 213.518476 -60.024888 -72.79505 | stress = | -60.024888 166.827611 -106.378135 | [MPa]. | -72.79505 -106.378135 221.565692 | time = 119 [g] = 119 [halt] = 5.84451 = 0.0595 [ps]: | 14.069666 0 0 | H = | 0 14.069666 0 | [A]; | 0 0 14.069666 | Treal = 0 [K], Tmd = 219.816 [K]; pote = -1682.6984 [eV] = -7.9372567 [eV/atom]; tote = -1676.6851 [eV] = -7.9088918 [eV/atom]; Hamiltonian = -1676.6779 [eV] = -7.908858 [eV/atom]; | 198.452239 -60.839984 -70.090566 | stress = | -60.839984 153.589341 -109.59825 | [MPa]. | -70.090566 -109.59825 205.722967 | Configuration saved on file "md.cfg". time = 120 [g] = 120 [halt] = 5.89362 = 0.06 [ps]: | 14.069746 0 0 | H = | 0 14.069746 0 | [A]; | 0 0 14.069746 | Treal = 0 [K], Tmd = 223.538 [K]; pote = -1682.7819 [eV] = -7.9376505 [eV/atom]; tote = -1676.6669 [eV] = -7.9088063 [eV/atom]; Hamiltonian = -1676.6597 [eV] = -7.9087722 [eV/atom]; | 184.182425 -61.685827 -67.408109 | stress = | -61.685827 141.576395 -112.708335 | [MPa]. | -67.408109 -112.708335 191.089019 | time = 121 [g] = 121 [halt] = 5.94273 = 0.0605 [ps]: | 14.069826 0 0 | H = | 0 14.069826 0 | [A]; | 0 0 14.069826 | Treal = 0 [K], Tmd = 226.739 [K]; pote = -1682.8511 [eV] = -7.9379768 [eV/atom]; tote = -1676.6487 [eV] = -7.9087203 [eV/atom]; Hamiltonian = -1676.6414 [eV] = -7.908686 [eV/atom]; | 170.773358 -62.557276 -64.76156 | stress = | -62.557276 130.82458 -115.684119 | [MPa]. | -64.76156 -115.684119 177.719579 | time = 122 [g] = 122 [halt] = 5.99185 = 0.061 [ps]: | 14.069906 0 0 | H = | 0 14.069906 0 | [A]; | 0 0 14.069906 | Treal = 0 [K], Tmd = 229.413 [K]; pote = -1682.9057 [eV] = -7.9382347 [eV/atom]; tote = -1676.6304 [eV] = -7.908634 [eV/atom]; Hamiltonian = -1676.6231 [eV] = -7.9085995 [eV/atom]; | 158.280846 -63.448889 -62.164705 | stress = | -63.448889 121.356961 -118.502705 | [MPa]. | -62.164705 -118.502705 165.658434 | time = 123 [g] = 123 [halt] = 6.04096 = 0.0615 [ps]: | 14.069986 0 0 | H = | 0 14.069986 0 | [A]; | 0 0 14.069986 | Treal = 0 [K], Tmd = 231.556 [K]; pote = -1682.9459 [eV] = -7.9384242 [eV/atom]; tote = -1676.6121 [eV] = -7.9085475 [eV/atom]; Hamiltonian = -1676.6047 [eV] = -7.9085127 [eV/atom]; | 146.751932 -64.354939 -59.631083 | stress = | -64.354939 113.183932 -121.142755 | [MPa]. | -59.631083 -121.142755 154.937305 | time = 124 [g] = 124 [halt] = 6.09007 = 0.062 [ps]: | 14.070067 0 0 | H = | 0 14.070067 0 | [A]; | 0 0 14.070067 | Treal = 0 [K], Tmd = 233.175 [K]; pote = -1682.9717 [eV] = -7.9385458 [eV/atom]; tote = -1676.5937 [eV] = -7.9084607 [eV/atom]; Hamiltonian = -1676.5863 [eV] = -7.9084258 [eV/atom]; | 136.224727 -65.269421 -57.173837 | stress = | -65.269421 106.303415 -123.584641 | [MPa]. | -57.173837 -123.584641 145.575822 | time = 125 [g] = 125 [halt] = 6.13919 = 0.0625 [ps]: | 14.070148 0 0 | H = | 0 14.070148 0 | [A]; | 0 0 14.070148 | Treal = 0 [K], Tmd = 234.275 [K]; pote = -1682.9833 [eV] = -7.9386007 [eV/atom]; tote = -1676.5753 [eV] = -7.9083739 [eV/atom]; Hamiltonian = -1676.5678 [eV] = -7.9083388 [eV/atom]; | 126.728336 -66.186059 -54.805553 | stress = | -66.186059 100.701193 -125.810571 | [MPa]. | -54.805553 -125.810571 137.581626 | time = 126 [g] = 126 [halt] = 6.1883 = 0.063 [ps]: | 14.070229 0 0 | H = | 0 14.070229 0 | [A]; | 0 0 14.070229 | Treal = 0 [K], Tmd = 234.872 [K]; pote = -1682.9812 [eV] = -7.9385906 [eV/atom]; tote = -1676.5568 [eV] = -7.908287 [eV/atom]; Hamiltonian = -1676.5494 [eV] = -7.9082517 [eV/atom]; | 118.282871 -67.098305 -52.538097 | stress = | -67.098305 96.351351 -127.804699 | [MPa]. | -52.538097 -127.804699 130.950558 | time = 127 [g] = 127 [halt] = 6.23741 = 0.0635 [ps]: | 14.07031 0 0 | H = | 0 14.07031 0 | [A]; | 0 0 14.07031 | Treal = 0 [K], Tmd = 234.981 [K]; pote = -1682.9657 [eV] = -7.9385177 [eV/atom]; tote = -1676.5384 [eV] = -7.9082001 [eV/atom]; Hamiltonian = -1676.5309 [eV] = -7.9081646 [eV/atom]; | 110.899539 -67.999333 -50.382453 | stress = | -67.999333 93.216839 -129.553195 | [MPa]. | -50.382453 -129.553195 125.666968 | time = 128 [g] = 128 [halt] = 6.28653 = 0.064 [ps]: | 14.070392 0 0 | H = | 0 14.070392 0 | [A]; | 0 0 14.070392 | Treal = 0 [K], Tmd = 234.623 [K]; pote = -1682.9376 [eV] = -7.9383848 [eV/atom]; tote = -1676.52 [eV] = -7.9081132 [eV/atom]; Hamiltonian = -1676.5124 [eV] = -7.9080776 [eV/atom]; | 104.580814 -68.882037 -48.34857 | stress = | -68.882037 91.250133 -131.04431 | [MPa]. | -48.34857 -131.04431 121.704109 | time = 129 [g] = 129 [halt] = 6.33564 = 0.0645 [ps]: | 14.070473 0 0 | H = | 0 14.070473 0 | [A]; | 0 0 14.070473 | Treal = 0 [K], Tmd = 233.824 [K]; pote = -1682.8973 [eV] = -7.938195 [eV/atom]; tote = -1676.5016 [eV] = -7.9080264 [eV/atom]; Hamiltonian = -1676.494 [eV] = -7.9079906 [eV/atom]; | 99.320678 -69.739026 -46.445203 | stress = | -69.739026 90.393994 -132.268407 | [MPa]. | -46.445203 -132.268407 119.024629 | time = 130 [g] = 130 [halt] = 6.38475 = 0.065 [ps]: | 14.070555 0 0 | H = | 0 14.070555 0 | [A]; | 0 0 14.070555 | Treal = 0 [K], Tmd = 232.61 [K]; pote = -1682.8458 [eV] = -7.937952 [eV/atom]; tote = -1676.4832 [eV] = -7.9079396 [eV/atom]; Hamiltonian = -1676.4756 [eV] = -7.9079038 [eV/atom]; | 95.104924 -70.562621 -44.679779 | stress = | -70.562621 90.582309 -133.217992 | [MPa]. | -44.679779 -133.217992 117.581141 | time = 131 [g] = 131 [halt] = 6.43387 = 0.0655 [ps]: | 14.070637 0 0 | H = | 0 14.070637 0 | [A]; | 0 0 14.070637 | Treal = 0 [K], Tmd = 231.013 [K]; pote = -1682.7839 [eV] = -7.9376598 [eV/atom]; tote = -1676.4649 [eV] = -7.9078531 [eV/atom]; Hamiltonian = -1676.4572 [eV] = -7.9078171 [eV/atom]; | 91.911526 -71.344866 -43.058264 | stress = | -71.344866 91.741003 -133.887711 | [MPa]. | -43.058264 -133.887711 117.316883 | time = 132 [g] = 132 [halt] = 6.48298 = 0.066 [ps]: | 14.070719 0 0 | H = | 0 14.070719 0 | [A]; | 0 0 14.070719 | Treal = 0 [K], Tmd = 229.064 [K]; pote = -1682.7124 [eV] = -7.9373226 [eV/atom]; tote = -1676.4466 [eV] = -7.9077668 [eV/atom]; Hamiltonian = -1676.4389 [eV] = -7.9077306 [eV/atom]; | 89.711058 -72.07754 -41.58506 | stress = | -72.07754 93.789016 -134.274343 | [MPa]. | -41.58506 -134.274343 118.166432 | time = 133 [g] = 133 [halt] = 6.53209 = 0.0665 [ps]: | 14.070802 0 0 | H = | 0 14.070802 0 | [A]; | 0 0 14.070802 | Treal = 0 [K], Tmd = 226.8 [K]; pote = -1682.6323 [eV] = -7.936945 [eV/atom]; tote = -1676.4283 [eV] = -7.9076807 [eV/atom]; Hamiltonian = -1676.4206 [eV] = -7.9076444 [eV/atom]; | 88.46716 -72.752181 -40.262909 | stress = | -72.752181 96.63932 -134.376782 | [MPa]. | -40.262909 -134.376782 120.056489 | time = 134 [g] = 134 [halt] = 6.58121 = 0.067 [ps]: | 14.070884 0 0 | H = | 0 14.070884 0 | [A]; | 0 0 14.070884 | Treal = 0 [K], Tmd = 224.256 [K]; pote = -1682.5447 [eV] = -7.9365316 [eV/atom]; tote = -1676.4101 [eV] = -7.907595 [eV/atom]; Hamiltonian = -1676.4024 [eV] = -7.9075585 [eV/atom]; | 88.137042 -73.360124 -39.092838 | stress = | -73.360124 100.19998 -134.196002 | [MPa]. | -39.092838 -134.196002 122.90671 | time = 135 [g] = 135 [halt] = 6.63032 = 0.0675 [ps]: | 14.070967 0 0 | H = | 0 14.070967 0 | [A]; | 0 0 14.070967 | Treal = 0 [K], Tmd = 221.47 [K]; pote = -1682.4505 [eV] = -7.9360874 [eV/atom]; tote = -1676.392 [eV] = -7.9075096 [eV/atom]; Hamiltonian = -1676.3843 [eV] = -7.907473 [eV/atom]; | 88.672022 -73.892549 -38.074119 | stress = | -73.892549 104.37523 -133.735009 | [MPa]. | -38.074119 -133.735009 126.630581 | time = 136 [g] = 136 [halt] = 6.67943 = 0.068 [ps]: | 14.07105 0 0 | H = | 0 14.07105 0 | [A]; | 0 0 14.07105 | Treal = 0 [K], Tmd = 218.48 [K]; pote = -1682.3509 [eV] = -7.9356174 [eV/atom]; tote = -1676.374 [eV] = -7.9074246 [eV/atom]; Hamiltonian = -1676.3662 [eV] = -7.9073878 [eV/atom]; | 90.018092 -74.340542 -37.204258 | stress = | -74.340542 109.066558 -132.998795 | [MPa]. | -37.204258 -132.998795 131.13632 | time = 137 [g] = 137 [halt] = 6.72855 = 0.0685 [ps]: | 14.071133 0 0 | H = | 0 14.071133 0 | [A]; | 0 0 14.071133 | Treal = 0 [K], Tmd = 215.325 [K]; pote = -1682.2468 [eV] = -7.9351266 [eV/atom]; tote = -1676.3561 [eV] = -7.90734 [eV/atom]; Hamiltonian = -1676.3483 [eV] = -7.9073031 [eV/atom]; | 92.1165 -74.695167 -36.479022 | stress = | -74.695167 114.173791 -131.994271 | [MPa]. | -36.479022 -131.994271 136.327804 | time = 138 [g] = 138 [halt] = 6.77766 = 0.069 [ps]: | 14.071216 0 0 | H = | 0 14.071216 0 | [A]; | 0 0 14.071216 | Treal = 0 [K], Tmd = 212.044 [K]; pote = -1682.1394 [eV] = -7.9346199 [eV/atom]; tote = -1676.3383 [eV] = -7.907256 [eV/atom]; Hamiltonian = -1676.3304 [eV] = -7.9072189 [eV/atom]; | 94.904345 -74.947545 -35.89249 | stress = | -74.947545 119.596157 -130.730195 | [MPa]. | -35.89249 -130.730195 142.105511 | time = 139 [g] = 139 [halt] = 6.82678 = 0.0695 [ps]: | 14.071299 0 0 | H = | 0 14.071299 0 | [A]; | 0 0 14.071299 | Treal = 0 [K], Tmd = 208.675 [K]; pote = -1682.0297 [eV] = -7.9341023 [eV/atom]; tote = -1676.3206 [eV] = -7.9071725 [eV/atom]; Hamiltonian = -1676.3127 [eV] = -7.9071352 [eV/atom]; | 98.315182 -75.088941 -35.437131 | stress = | -75.088941 125.233323 -129.217098 | [MPa]. | -35.437131 -129.217098 148.367452 | Configuration saved on file "md.cfg". time = 140 [g] = 140 [halt] = 6.87589 = 0.07 [ps]: | 14.071383 0 0 | H = | 0 14.071383 0 | [A]; | 0 0 14.071383 | Treal = 0 [K], Tmd = 205.254 [K]; pote = -1681.9187 [eV] = -7.9335788 [eV/atom]; tote = -1676.303 [eV] = -7.9070895 [eV/atom]; Hamiltonian = -1676.295 [eV] = -7.907052 [eV/atom]; | 102.279628 -75.110855 -35.103914 | stress = | -75.110855 130.986389 -127.467198 | [MPa]. | -35.103914 -127.467198 155.010112 | time = 141 [g] = 141 [halt] = 6.925 = 0.0705 [ps]: | 14.071467 0 0 | H = | 0 14.071467 0 | [A]; | 0 0 14.071467 | Treal = 0 [K], Tmd = 201.819 [K]; pote = -1681.8074 [eV] = -7.9330539 [eV/atom]; tote = -1676.2855 [eV] = -7.9070071 [eV/atom]; Hamiltonian = -1676.2775 [eV] = -7.9069695 [eV/atom]; | 106.725961 -75.005114 -34.882442 | stress = | -75.005114 136.758834 -125.494306 | [MPa]. | -34.882442 -125.494306 161.929365 | time = 142 [g] = 142 [halt] = 6.97412 = 0.071 [ps]: | 14.071551 0 0 | H = | 0 14.071551 0 | [A]; | 0 0 14.071551 | Treal = 0 [K], Tmd = 198.403 [K]; pote = -1681.6968 [eV] = -7.9325321 [eV/atom]; tote = -1676.2682 [eV] = -7.9069254 [eV/atom]; Hamiltonian = -1676.2602 [eV] = -7.9068875 [eV/atom]; | 111.580717 -74.763966 -34.761108 | stress = | -74.763966 142.457402 -123.313732 | [MPa]. | -34.761108 -123.313732 169.021369 | time = 143 [g] = 143 [halt] = 7.02323 = 0.0715 [ps]: | 14.071635 0 0 | H = | 0 14.071635 0 | [A]; | 0 0 14.071635 | Treal = 0 [K], Tmd = 195.041 [K]; pote = -1681.5878 [eV] = -7.9320178 [eV/atom]; tote = -1676.251 [eV] = -7.9068443 [eV/atom]; Hamiltonian = -1676.2429 [eV] = -7.9068062 [eV/atom]; | 116.769272 -74.38016 -34.727271 | stress = | -74.38016 147.992916 -120.942179 | [MPa]. | -34.727271 -120.942179 176.183435 | time = 144 [g] = 144 [halt] = 7.07234 = 0.072 [ps]: | 14.071719 0 0 | H = | 0 14.071719 0 | [A]; | 0 0 14.071719 | Treal = 0 [K], Tmd = 191.763 [K]; pote = -1681.4812 [eV] = -7.931515 [eV/atom]; tote = -1676.2339 [eV] = -7.9067638 [eV/atom]; Hamiltonian = -1676.2258 [eV] = -7.9067255 [eV/atom]; | 122.216404 -73.847038 -34.767442 | stress = | -73.847038 153.281026 -118.397635 | [MPa]. | -34.767442 -118.397635 183.314855 | time = 145 [g] = 145 [halt] = 7.12146 = 0.0725 [ps]: | 14.071804 0 0 | H = | 0 14.071804 0 | [A]; | 0 0 14.071804 | Treal = 0 [K], Tmd = 188.598 [K]; pote = -1681.3778 [eV] = -7.9310273 [eV/atom]; tote = -1676.217 [eV] = -7.906684 [eV/atom]; Hamiltonian = -1676.2088 [eV] = -7.9066455 [eV/atom]; | 127.846846 -73.158602 -34.867489 | stress = | -73.158602 158.242863 -115.69926 | [MPa]. | -34.867489 -115.69926 190.317691 | time = 146 [g] = 146 [halt] = 7.17057 = 0.073 [ps]: | 14.071889 0 0 | H = | 0 14.071889 0 | [A]; | 0 0 14.071889 | Treal = 0 [K], Tmd = 185.572 [K]; pote = -1681.2784 [eV] = -7.9305583 [eV/atom]; tote = -1676.2002 [eV] = -7.9066048 [eV/atom]; Hamiltonian = -1676.192 [eV] = -7.9065661 [eV/atom]; | 133.585806 -72.309587 -35.012841 | stress = | -72.309587 162.805622 -112.867263 | [MPa]. | -35.012841 -112.867263 197.097518 | time = 147 [g] = 147 [halt] = 7.21968 = 0.0735 [ps]: | 14.071974 0 0 | H = | 0 14.071974 0 | [A]; | 0 0 14.071974 | Treal = 0 [K], Tmd = 182.711 [K]; pote = -1681.1835 [eV] = -7.930111 [eV/atom]; tote = -1676.1836 [eV] = -7.9065263 [eV/atom]; Hamiltonian = -1676.1753 [eV] = -7.9064873 [eV/atom]; | 139.359475 -71.295523 -35.188697 | stress = | -71.295523 166.903045 -109.922776 | [MPa]. | -35.188697 -109.922776 203.564114 | time = 148 [g] = 148 [halt] = 7.2688 = 0.074 [ps]: | 14.07206 0 0 | H = | 0 14.07206 0 | [A]; | 0 0 14.07206 | Treal = 0 [K], Tmd = 180.034 [K]; pote = -1681.0939 [eV] = -7.9296881 [eV/atom]; tote = -1676.167 [eV] = -7.9064483 [eV/atom]; Hamiltonian = -1676.1587 [eV] = -7.9064091 [eV/atom]; | 145.095499 -70.112786 -35.380236 | stress = | -70.112786 170.475828 -106.887721 | [MPa]. | -35.380236 -106.887721 209.632104 | time = 149 [g] = 149 [halt] = 7.31791 = 0.0745 [ps]: | 14.072146 0 0 | H = | 0 14.072146 0 | [A]; | 0 0 14.072146 | Treal = 0 [K], Tmd = 177.562 [K]; pote = -1681.0099 [eV] = -7.9292921 [eV/atom]; tote = -1676.1506 [eV] = -7.906371 [eV/atom]; Hamiltonian = -1676.1423 [eV] = -7.9063314 [eV/atom]; | 150.723438 -68.758646 -35.572814 | stress = | -68.758646 173.471921 -103.78467 | [MPa]. | -35.572814 -103.78467 215.221534 | time = 150 [g] = 150 [halt] = 7.36702 = 0.075 [ps]: | 14.072232 0 0 | H = | 0 14.072232 0 | [A]; | 0 0 14.072232 | Treal = 0 [K], Tmd = 175.31 [K]; pote = -1680.9321 [eV] = -7.928925 [eV/atom]; tote = -1676.1344 [eV] = -7.9062941 [eV/atom]; Hamiltonian = -1676.1259 [eV] = -7.9062543 [eV/atom]; | 156.175186 -67.23131 -35.75216 | stress = | -67.23131 175.846758 -100.636699 | [MPa]. | -35.75216 -100.636699 220.258398 | time = 151 [g] = 151 [halt] = 7.41614 = 0.0755 [ps]: | 14.072318 0 0 | H = | 0 14.072318 0 | [A]; | 0 0 14.072318 | Treal = 0 [K], Tmd = 173.291 [K]; pote = -1680.8608 [eV] = -7.9285885 [eV/atom]; tote = -1676.1182 [eV] = -7.9062178 [eV/atom]; Hamiltonian = -1676.1097 [eV] = -7.9061777 [eV/atom]; | 161.385371 -65.529954 -35.904549 | stress = | -65.529954 177.563383 -97.467232 | [MPa]. | -35.904549 -97.467232 224.675101 | time = 152 [g] = 152 [halt] = 7.46525 = 0.076 [ps]: | 14.072405 0 0 | H = | 0 14.072405 0 | [A]; | 0 0 14.072405 | Treal = 0 [K], Tmd = 171.517 [K]; pote = -1680.7962 [eV] = -7.9282839 [eV/atom]; tote = -1676.1021 [eV] = -7.9061419 [eV/atom]; Hamiltonian = -1676.0935 [eV] = -7.9061015 [eV/atom]; | 166.291728 -63.654756 -36.01697 | stress = | -63.654756 178.592502 -94.299884 | [MPa]. | -36.01697 -94.299884 228.41086 | time = 153 [g] = 153 [halt] = 7.51436 = 0.0765 [ps]: | 14.072492 0 0 | H = | 0 14.072492 0 | [A]; | 0 0 14.072492 | Treal = 0 [K], Tmd = 169.994 [K]; pote = -1680.7386 [eV] = -7.9280121 [eV/atom]; tote = -1676.0861 [eV] = -7.9060664 [eV/atom]; Hamiltonian = -1676.0774 [eV] = -7.9060257 [eV/atom]; | 170.835446 -61.606921 -36.077271 | stress = | -61.606921 178.912448 -91.158284 | [MPa]. | -36.077271 -91.158284 231.412041 | time = 154 [g] = 154 [halt] = 7.56348 = 0.077 [ps]: | 14.072579 0 0 | H = | 0 14.072579 0 | [A]; | 0 0 14.072579 | Treal = 0 [K], Tmd = 168.729 [K]; pote = -1680.6881 [eV] = -7.9277739 [eV/atom]; tote = -1676.0701 [eV] = -7.9059912 [eV/atom]; Hamiltonian = -1676.0614 [eV] = -7.9059502 [eV/atom]; | 174.961484 -59.388704 -36.074281 | stress = | -59.388704 178.509078 -88.065909 | [MPa]. | -36.074281 -88.065909 233.632438 | time = 155 [g] = 155 [halt] = 7.61259 = 0.0775 [ps]: | 14.072667 0 0 | H = | 0 14.072667 0 | [A]; | 0 0 14.072667 | Treal = 0 [K], Tmd = 167.724 [K]; pote = -1680.6447 [eV] = -7.9275694 [eV/atom]; tote = -1676.0542 [eV] = -7.9059162 [eV/atom]; Hamiltonian = -1676.0455 [eV] = -7.9058749 [eV/atom]; | 178.618865 -57.003432 -35.997919 | stress = | -57.003432 177.375584 -85.045888 | [MPa]. | -35.997919 -85.045888 235.033486 | time = 156 [g] = 156 [halt] = 7.6617 = 0.078 [ps]: | 14.072755 0 0 | H = | 0 14.072755 0 | [A]; | 0 0 14.072755 | Treal = 0 [K], Tmd = 166.98 [K]; pote = -1680.6085 [eV] = -7.9273987 [eV/atom]; tote = -1676.0384 [eV] = -7.9058415 [eV/atom]; Hamiltonian = -1676.0296 [eV] = -7.9057999 [eV/atom]; | 181.760945 -54.455515 -35.839272 | stress = | -54.455515 175.512254 -82.120823 | [MPa]. | -35.839272 -82.120823 235.584419 | time = 157 [g] = 157 [halt] = 7.71082 = 0.0785 [ps]: | 14.072843 0 0 | H = | 0 14.072843 0 | [A]; | 0 0 14.072843 | Treal = 0 [K], Tmd = 166.494 [K]; pote = -1680.5794 [eV] = -7.9272614 [eV/atom]; tote = -1676.0226 [eV] = -7.9057669 [eV/atom]; Hamiltonian = -1676.0137 [eV] = -7.905725 [eV/atom]; | 184.345653 -51.750458 -35.590663 | stress = | -51.750458 172.926163 -79.312581 | [MPa]. | -35.590663 -79.312581 235.262357 | time = 158 [g] = 158 [halt] = 7.75993 = 0.079 [ps]: | 14.072932 0 0 | H = | 0 14.072932 0 | [A]; | 0 0 14.072932 | Treal = 0 [K], Tmd = 166.263 [K]; pote = -1680.5573 [eV] = -7.927157 [eV/atom]; tote = -1676.0068 [eV] = -7.9056923 [eV/atom]; Hamiltonian = -1675.9978 [eV] = -7.9056501 [eV/atom]; | 186.335707 -48.894875 -35.24568 | stress = | -48.894875 169.63081 -76.642095 | [MPa]. | -35.24568 -76.642095 234.052344 | time = 159 [g] = 159 [halt] = 7.80904 = 0.0795 [ps]: | 14.073021 0 0 | H = | 0 14.073021 0 | [A]; | 0 0 14.073021 | Treal = 0 [K], Tmd = 166.28 [K]; pote = -1680.5419 [eV] = -7.9270846 [eV/atom]; tote = -1675.991 [eV] = -7.9056177 [eV/atom]; Hamiltonian = -1675.9819 [eV] = -7.9055752 [eV/atom]; | 187.698802 -45.896485 -34.799202 | stress = | -45.896485 165.645716 -74.129158 | [MPa]. | -34.799202 -74.129158 231.947321 | Configuration saved on file "md.cfg". time = 160 [g] = 160 [halt] = 7.85816 = 0.08 [ps]: | 14.07311 0 0 | H = | 0 14.07311 0 | [A]; | 0 0 14.07311 | Treal = 0 [K], Tmd = 166.537 [K]; pote = -1680.5331 [eV] = -7.9270431 [eV/atom]; tote = -1675.9751 [eV] = -7.9055431 [eV/atom]; Hamiltonian = -1675.9661 [eV] = -7.9055003 [eV/atom]; | 188.407774 -42.764111 -34.247391 | stress = | -42.764111 160.99597 -71.792208 | [MPa]. | -34.247391 -71.792208 228.948048 | time = 161 [g] = 161 [halt] = 7.90727 = 0.0805 [ps]: | 14.0732 0 0 | H = | 0 14.0732 0 | [A]; | 0 0 14.0732 | Treal = 0 [K], Tmd = 167.025 [K]; pote = -1680.5306 [eV] = -7.9270313 [eV/atom]; tote = -1675.9593 [eV] = -7.9054683 [eV/atom]; Hamiltonian = -1675.9501 [eV] = -7.9054252 [eV/atom]; | 188.440734 -39.507668 -33.58767 | stress = | -39.507668 155.711754 -69.648119 | [MPa]. | -33.58767 -69.648119 225.062969 | time = 162 [g] = 162 [halt] = 7.95639 = 0.081 [ps]: | 14.07329 0 0 | H = | 0 14.07329 0 | [A]; | 0 0 14.07329 | Treal = 0 [K], Tmd = 167.732 [K]; pote = -1680.5341 [eV] = -7.9270474 [eV/atom]; tote = -1675.9434 [eV] = -7.9053934 [eV/atom]; Hamiltonian = -1675.9342 [eV] = -7.9053499 [eV/atom]; | 187.781177 -36.138142 -32.81868 | stress = | -36.138142 149.827828 -67.711992 | [MPa]. | -32.81868 -67.711992 220.308023 | time = 163 [g] = 163 [halt] = 8.0055 = 0.0815 [ps]: | 14.07338 0 0 | H = | 0 14.07338 0 | [A]; | 0 0 14.07338 | Treal = 0 [K], Tmd = 168.646 [K]; pote = -1680.5431 [eV] = -7.9270901 [eV/atom]; tote = -1675.9275 [eV] = -7.9053182 [eV/atom]; Hamiltonian = -1675.9182 [eV] = -7.9052745 [eV/atom]; | 186.418056 -32.667555 -31.940229 | stress = | -32.667555 143.383007 -65.996952 | [MPa]. | -31.940229 -65.996952 214.706409 | time = 164 [g] = 164 [halt] = 8.05461 = 0.082 [ps]: | 14.07347 0 0 | H = | 0 14.07347 0 | [A]; | 0 0 14.07347 | Treal = 0 [K], Tmd = 169.753 [K]; pote = -1680.5573 [eV] = -7.9271573 [eV/atom]; tote = -1675.9114 [eV] = -7.9052427 [eV/atom]; Hamiltonian = -1675.9021 [eV] = -7.9051987 [eV/atom]; | 184.345834 -29.108923 -30.953216 | stress = | -29.108923 136.419615 -64.513954 | [MPa]. | -30.953216 -64.513954 208.288298 | time = 165 [g] = 165 [halt] = 8.10373 = 0.0825 [ps]: | 14.073561 0 0 | H = | 0 14.073561 0 | [A]; | 0 0 14.073561 | Treal = 0 [K], Tmd = 171.038 [K]; pote = -1680.5764 [eV] = -7.9272472 [eV/atom]; tote = -1675.8954 [eV] = -7.9051669 [eV/atom]; Hamiltonian = -1675.886 [eV] = -7.9051226 [eV/atom]; | 181.564499 -25.476186 -29.859555 | stress = | -25.476186 128.98294 -63.271601 | [MPa]. | -29.859555 -63.271601 201.090504 | time = 166 [g] = 166 [halt] = 8.15284 = 0.083 [ps]: | 14.073652 0 0 | H = | 0 14.073652 0 | [A]; | 0 0 14.073652 | Treal = 0 [K], Tmd = 172.486 [K]; pote = -1680.5998 [eV] = -7.9273576 [eV/atom]; tote = -1675.8792 [eV] = -7.9050907 [eV/atom]; Hamiltonian = -1675.8698 [eV] = -7.9050462 [eV/atom]; | 178.079545 -21.784129 -28.662083 | stress = | -21.784129 121.120683 -62.275986 | [MPa]. | -28.662083 -62.275986 193.156111 | time = 167 [g] = 167 [halt] = 8.20195 = 0.0835 [ps]: | 14.073744 0 0 | H = | 0 14.073744 0 | [A]; | 0 0 14.073744 | Treal = 0 [K], Tmd = 174.081 [K]; pote = -1680.6272 [eV] = -7.9274866 [eV/atom]; tote = -1675.863 [eV] = -7.9050142 [eV/atom]; Hamiltonian = -1675.8535 [eV] = -7.9049694 [eV/atom]; | 173.901933 -18.04828 -27.36447 | stress = | -18.04828 112.882413 -61.530553 | [MPa]. | -27.36447 -61.530553 184.534054 | time = 168 [g] = 168 [halt] = 8.25107 = 0.084 [ps]: | 14.073835 0 0 | H = | 0 14.073835 0 | [A]; | 0 0 14.073835 | Treal = 0 [K], Tmd = 175.805 [K]; pote = -1680.658 [eV] = -7.9276319 [eV/atom]; tote = -1675.8467 [eV] = -7.9049372 [eV/atom]; Hamiltonian = -1675.8371 [eV] = -7.9048922 [eV/atom]; | 169.047999 -14.284786 -25.971121 | stress = | -14.284786 104.319037 -61.035984 | [MPa]. | -25.971121 -61.035984 175.278669 | time = 169 [g] = 169 [halt] = 8.30018 = 0.0845 [ps]: | 14.073927 0 0 | H = | 0 14.073927 0 | [A]; | 0 0 14.073927 | Treal = 0 [K], Tmd = 177.641 [K]; pote = -1680.6917 [eV] = -7.9277912 [eV/atom]; tote = -1675.8303 [eV] = -7.9048598 [eV/atom]; Hamiltonian = -1675.8207 [eV] = -7.9048145 [eV/atom]; | 163.53935 -10.51027 -24.487083 | stress = | -10.51027 95.482277 -60.790126 | [MPa]. | -24.487083 -60.790126 165.449208 | time = 170 [g] = 170 [halt] = 8.34929 = 0.085 [ps]: | 14.074019 0 0 | H = | 0 14.074019 0 | [A]; | 0 0 14.074019 | Treal = 0 [K], Tmd = 179.573 [K]; pote = -1680.728 [eV] = -7.9279623 [eV/atom]; tote = -1675.8138 [eV] = -7.9047819 [eV/atom]; Hamiltonian = -1675.8041 [eV] = -7.9047364 [eV/atom]; | 157.402708 -6.741668 -22.917958 | stress = | -6.741668 86.424179 -60.787948 | [MPa]. | -22.917958 -60.787948 155.10931 | time = 171 [g] = 171 [halt] = 8.39841 = 0.0855 [ps]: | 14.074112 0 0 | H = | 0 14.074112 0 | [A]; | 0 0 14.074112 | Treal = 0 [K], Tmd = 181.582 [K]; pote = -1680.7663 [eV] = -7.9281428 [eV/atom]; tote = -1675.7972 [eV] = -7.9047036 [eV/atom]; Hamiltonian = -1675.7875 [eV] = -7.9046579 [eV/atom]; | 150.669733 -2.996042 -21.269819 | stress = | -2.996042 77.196636 -61.021535 | [MPa]. | -21.269819 -61.021535 144.32646 | time = 172 [g] = 172 [halt] = 8.44752 = 0.086 [ps]: | 14.074204 0 0 | H = | 0 14.074204 0 | [A]; | 0 0 14.074204 | Treal = 0 [K], Tmd = 183.651 [K]; pote = -1680.8061 [eV] = -7.9283307 [eV/atom]; tote = -1675.7804 [eV] = -7.9046248 [eV/atom]; Hamiltonian = -1675.7707 [eV] = -7.9045789 [eV/atom]; | 143.376808 0.709613 -19.549141 | stress = | 0.709613 67.850943 -61.480129 | [MPa]. | -19.549141 -61.480129 133.171408 | time = 173 [g] = 173 [halt] = 8.49663 = 0.0865 [ps]: | 14.074297 0 0 | H = | 0 14.074297 0 | [A]; | 0 0 14.074297 | Treal = 0 [K], Tmd = 185.762 [K]; pote = -1680.847 [eV] = -7.9285234 [eV/atom]; tote = -1675.7636 [eV] = -7.9045455 [eV/atom]; Hamiltonian = -1675.7539 [eV] = -7.9044994 [eV/atom]; | 135.56479 4.358577 -17.76274 | stress = | 4.358577 58.437384 -62.150202 | [MPa]. | -17.76274 -62.150202 121.717567 | time = 174 [g] = 174 [halt] = 8.54575 = 0.087 [ps]: | 14.07439 0 0 | H = | 0 14.07439 0 | [A]; | 0 0 14.07439 | Treal = 0 [K], Tmd = 187.898 [K]; pote = -1680.8884 [eV] = -7.9287189 [eV/atom]; tote = -1675.7467 [eV] = -7.9044657 [eV/atom]; Hamiltonian = -1675.7369 [eV] = -7.9044195 [eV/atom]; | 127.278737 7.934623 -15.917725 | stress = | 7.934623 49.004854 -63.015575 | [MPa]. | -15.917725 -63.015575 110.040397 | time = 175 [g] = 175 [halt] = 8.59486 = 0.0875 [ps]: | 14.074483 0 0 | H = | 0 14.074483 0 | [A]; | 0 0 14.074483 | Treal = 0 [K], Tmd = 190.042 [K]; pote = -1680.93 [eV] = -7.928915 [eV/atom]; tote = -1675.7297 [eV] = -7.9043855 [eV/atom]; Hamiltonian = -1675.7199 [eV] = -7.9043392 [eV/atom]; | 118.567594 11.422229 -14.021469 | stress = | 11.422229 39.600511 -64.057575 | [MPa]. | -14.021469 -64.057575 98.216767 | time = 176 [g] = 176 [halt] = 8.64397 = 0.088 [ps]: | 14.074576 0 0 | H = | 0 14.074576 0 | [A]; | 0 0 14.074576 | Treal = 0 [K], Tmd = 192.177 [K]; pote = -1680.9712 [eV] = -7.9291094 [eV/atom]; tote = -1675.7126 [eV] = -7.9043049 [eV/atom]; Hamiltonian = -1675.7028 [eV] = -7.9042584 [eV/atom]; | 109.483861 14.806786 -12.081583 | stress = | 14.806786 30.269467 -65.255217 | [MPa]. | -12.081583 -65.255217 86.324301 | time = 177 [g] = 177 [halt] = 8.69309 = 0.0885 [ps]: | 14.074669 0 0 | H = | 0 14.074669 0 | [A]; | 0 0 14.074669 | Treal = 0 [K], Tmd = 194.286 [K]; pote = -1681.0116 [eV] = -7.9293001 [eV/atom]; tote = -1675.6955 [eV] = -7.9042239 [eV/atom]; Hamiltonian = -1675.6856 [eV] = -7.9041772 [eV/atom]; | 100.083223 18.074797 -10.10591 | stress = | 18.074797 21.054522 -66.585425 | [MPa]. | -10.10591 -66.585425 74.440729 | time = 178 [g] = 178 [halt] = 8.7422 = 0.089 [ps]: | 14.074762 0 0 | H = | 0 14.074762 0 | [A]; | 0 0 14.074762 | Treal = 0 [K], Tmd = 196.354 [K]; pote = -1681.0508 [eV] = -7.9294851 [eV/atom]; tote = -1675.6782 [eV] = -7.9041424 [eV/atom]; Hamiltonian = -1675.6683 [eV] = -7.9040957 [eV/atom]; | 90.424157 21.21406 -8.102527 | stress = | 21.21406 11.995927 -68.023276 | [MPa]. | -8.102527 -68.023276 62.643216 | time = 179 [g] = 179 [halt] = 8.79131 = 0.0895 [ps]: | 14.074856 0 0 | H = | 0 14.074856 0 | [A]; | 0 0 14.074856 | Treal = 0 [K], Tmd = 198.366 [K]; pote = -1681.0884 [eV] = -7.9296624 [eV/atom]; tote = -1675.6608 [eV] = -7.9040605 [eV/atom]; Hamiltonian = -1675.6509 [eV] = -7.9040137 [eV/atom]; | 80.567517 24.213823 -6.079746 | stress = | 24.213823 3.13119 -69.54226 | [MPa]. | -6.079746 -69.54226 51.007706 | Configuration saved on file "md.cfg". time = 180 [g] = 180 [halt] = 8.84043 = 0.09 [ps]: | 14.074949 0 0 | H = | 0 14.074949 0 | [A]; | 0 0 14.074949 | Treal = 0 [K], Tmd = 200.306 [K]; pote = -1681.124 [eV] = -7.9298301 [eV/atom]; tote = -1675.6434 [eV] = -7.9039783 [eV/atom]; Hamiltonian = -1675.6335 [eV] = -7.9039314 [eV/atom]; | 70.576083 27.064926 -4.04613 | stress = | 27.064926 -5.505081 -71.114559 | [MPa]. | -4.04613 -71.114559 39.608266 | time = 181 [g] = 181 [halt] = 8.88954 = 0.0905 [ps]: | 14.075043 0 0 | H = | 0 14.075043 0 | [A]; | 0 0 14.075043 | Treal = 0 [K], Tmd = 202.16 [K]; pote = -1681.1571 [eV] = -7.9299865 [eV/atom]; tote = -1675.6259 [eV] = -7.9038957 [eV/atom]; Hamiltonian = -1675.6159 [eV] = -7.9038488 [eV/atom]; | 60.514103 29.759907 -2.010497 | stress = | 29.759907 -13.881304 -72.711336 | [MPa]. | -2.010497 -72.711336 28.516444 | time = 182 [g] = 182 [halt] = 8.93866 = 0.091 [ps]: | 14.075137 0 0 | H = | 0 14.075137 0 | [A]; | 0 0 14.075137 | Treal = 0 [K], Tmd = 203.916 [K]; pote = -1681.1875 [eV] = -7.9301298 [eV/atom]; tote = -1675.6083 [eV] = -7.9038128 [eV/atom]; Hamiltonian = -1675.5984 [eV] = -7.9037659 [eV/atom]; | 50.446798 32.293081 0.018077 | stress = | 32.293081 -21.969013 -74.303025 | [MPa]. | 0.018077 -74.303025 17.800638 |