======================= Mission Statement ======================= Free energy will be minimized for defect "../Data/config.melt" using LJ6_12 pair potential with RCUT = 2.500000 = 8.512500 A under "constant_S" mode. | 0.00000 0.00000 0.00000 | sout[MPa] = | 0.00000 0.00000 0.00000 | | 0.00000 0.00000 0.00000 | The defect will be benchmarked against perfect crystal (BENCHMARK_NP = 256) at P = 0: benchmarked lattice constant = 1.557999 = 5.304986 A, benchmarked volume per particle = 0.945456 = 0.023949 A^3, benchmarked energy per particle = -6.654082 = -0.068694 eV, benchmark done. Allocating memories for maximum of 864 particles. Loading initial configuration from "../Data/config.melt" complete. Found 864 particles. | 35.68963 0.00000 0.00000 | Initial H[A] = | 0.00000 35.68963 0.00000 | | 0.00000 0.00000 35.68963 | Total supercell volume = 1151.528761 = 45459.655300 A^3. Defect "../Data/config.melt" generated successfully on the computer. Particles within distance 10.000 A of original particle 0 would be recorded in "../Data/config.melt.u" before minimization and "../Data/config.melt.r" after minimization, in .pdb format that can be viewed by Rasmol (freeware). ******************** Before Minimization ******************** The total energy = -38.121119 eV, energy/atom = -0.044122 eV, so the defect formation energy (unrelaxed) = -38.121119 - 864 x -0.068694 = 21.230728 eV. (free energy reference is perfect crystal at zero stress) The total volume = 45459.655 A^3, volume/atom = 52.615342 A^3, so the excess volume (unrelaxed) = 45459.655300 - 864 x 37.324385 = 13211.386655 A^3. (volume reference is perfect crystal at zero stress) | -47.20123 -0.51420 0.87572 | Initial stress[MPa] = | -0.51420 -50.53711 -2.43713 | | 0.87572 -2.43713 -42.34135 | -------- shadow positioning around tag particle 0 -------- neigh index D[A] Dx[A] Dy[A] Dz[A] ---------------------------------------------------------- 1 523 1.58285 0.86169 -1.06616 0.79135 2 439 3.09814 -3.06481 0.10907 0.43987 3 597 3.34418 -1.13554 3.14547 -0.01178 4 453 3.66023 2.46287 2.53896 -0.94089 5 112 3.83419 -1.97628 -1.77110 -2.76741 6 61 3.87819 0.06064 1.57598 3.54302 7 339 3.89102 -0.90898 1.52459 -3.46257 8 616 4.23776 -2.07571 -3.63916 0.63760 9 627 4.28116 2.30516 -0.84824 -3.50643 10 601 4.82867 4.18522 0.55505 2.34349 11 284 5.19589 -0.00439 -2.16875 4.72163 12 319 5.20795 -3.52132 1.38187 3.57960 13 755 5.23030 1.52216 4.42755 2.33150 14 849 5.38127 2.89746 -4.12679 1.87945 15 750 5.48490 0.52942 -5.24859 -1.50207 16 418 5.71745 4.70607 -3.04554 -1.12554 17 204 5.77819 -3.38784 -2.47750 3.97140 18 756 6.24633 -2.04113 4.81756 3.41196 19 708 6.24859 5.89650 0.82215 -1.89744 20 452 6.27680 1.28279 5.85413 -1.86596 21 65 6.29668 -2.34599 4.94044 -3.12034 22 552 6.33133 3.83992 2.45684 -4.39371 23 108 6.60582 0.80013 1.27576 -6.43188 24 261 6.60790 5.42475 3.66490 0.89717 25 371 6.76603 -5.59000 3.76493 0.59694 26 647 6.88865 -6.32135 -2.48771 1.14253 27 37 6.99882 -1.53904 -3.30996 -5.97152 28 806 7.00909 6.42199 -2.10005 1.86418 29 594 7.02379 -2.62422 6.51050 0.24590 30 342 7.09691 -6.92607 -0.33848 -1.51031 31 289 7.13385 3.11920 0.65362 6.38241 32 237 7.21724 -3.82282 -0.24608 -6.11670 33 174 7.24972 -0.51454 1.24675 7.12315 34 475 7.51005 1.30060 4.08279 6.16767 35 215 7.62368 3.56600 -6.72682 -0.39244 36 591 7.65118 0.54309 4.97478 -5.78768 37 834 7.68913 -2.78450 3.24319 -6.39148 38 200 7.74608 4.93473 3.78888 4.61460 39 723 7.83881 -1.85472 -6.14111 4.50485 40 391 7.83980 -4.60004 -6.10485 1.74151 41 64 8.03916 -3.78481 -6.86701 -1.77413 42 787 8.16806 -7.14749 -0.31164 3.94124 43 853 8.25893 -0.78364 -8.13099 1.21769 44 753 8.26714 -5.51897 -3.25550 -5.22382 45 413 8.27765 3.92700 -0.46593 -7.27194 46 120 8.29114 4.44029 6.12952 -3.38466 47 167 8.39215 5.37889 -4.57427 4.53562 48 299 8.69255 2.73454 -3.49316 7.47534 49 72 8.70382 6.97989 -0.66383 -5.15722 50 645 8.70470 -7.09967 -4.53430 -2.19241 51 693 8.74254 -5.17011 4.61446 5.33000 52 11 8.76962 -6.67082 2.71088 -5.00576 53 504 8.79654 -0.20300 7.55756 4.49679 54 710 8.91182 8.27446 0.50258 3.27128 55 345 8.97880 1.16919 8.80502 1.31281 56 193 9.10627 1.38040 -4.96907 -7.50514 57 527 9.15776 7.36766 -5.30719 1.18993 58 489 9.16241 6.46489 -0.94870 6.42299 59 164 9.18844 7.71289 -3.80095 -3.23908 60 277 9.23272 0.82921 -1.46556 -9.07787 61 805 9.38738 -3.06545 -6.66333 -5.85885 62 593 9.38950 2.47040 -7.01633 5.72983 63 683 9.41549 -4.31780 -0.51468 8.35123 64 348 9.44622 -1.88677 8.15337 -4.38108 65 374 9.44721 -5.74257 7.25884 1.89259 66 366 9.54091 4.11352 3.61632 -7.81217 67 447 9.65355 -9.62710 0.41668 0.58003 68 404 9.65708 -7.37387 -3.95102 4.82438 69 265 9.70752 6.36714 6.74798 2.85663 70 31 9.76892 9.69958 -1.06933 0.45433 71 715 9.81596 4.35428 3.76533 7.95083 72 571 9.83060 4.90276 8.51854 0.19540 73 673 9.84726 -4.97806 6.38980 -5.59981 74 661 9.95127 5.53214 -4.23950 -7.10281 75 77 9.96185 8.42140 4.02065 3.48609 ---------------------------------------------------------- (above is saved on "../Data/config.melt.u" in .pdb format) ************************************************************* Random number seed = 922143074, using which we give each particle a random kick of (-0.029741, 0.029741) A in three directions. Minimization tolerance = 0.0000000010. The relaxed configuration would be saved on "../Data/config.melt.relaxed". The screen output would be saved on "../Data/config.melt.out". ==================== End of Mission Statement ===================== Minimization starts... value = -38.053255 force evaluation... stress discrepancy = 78.930643 MPa f = -1287.406923 -1321.834162 -1135.792249 -24.799335 9.051398 -148.511614 value = -38.053255 value = 0.000000 value = 0.000000 value = -38.053255 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = 0.000000 value = -20.353619 value = 0.000000 value = 8889190076004.890625 value = 8557780407325.400391 value = 18750063736.844566 value = -6.408589 value = -41.885987 value = -4