LAMMPS (6 Jul 2017) Reading data file ... orthogonal box = (0 0 0) to (35.422 35.422 35.422) 2 by 2 by 5 MPI processor grid reading atoms ... 4000 atoms ----- Compute XRD id:1, # of atoms:4000, # of relp:141850 Reciprocal point spacing in k1,k2,k3 = 0.028231 0.028231 0.028231 ----- Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 50000, page size: 500000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 4 neighbor lists, perpetual/occasional/extra = 1 3 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute orientorder/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute rdf, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (4) compute cna/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 ----- Computing XRD intensities Applying Lorentz-Polarization Factor During XRD Calculation 2 10% - 20% - 30% - 40% - 50% - 60% - 70% - 80% - 90% - 100% Time ellapsed during compute_xrd = 4.12 sec using 8.12 Mbytes/processor ----- Per MPI rank memory allocation (min/avg/max) = 23.58 | 23.87 | 24.49 Mbytes Step Temp PotEng TotEng Press Volume Lx Ly Lz Xlo Xhi Ylo Yhi Zlo Zhi 0 300 -1.064 -1.026 -2.145e+05 4.444e+04 35.42 35.42 35.42 0 35.42 0 35.42 0 35.42 100 2647 -1.708 -1.366 -2.646e+05 3.655e+04 33.19 33.18 33.19 1.116 34.31 1.119 34.3 1.116 34.31 200 3470 -2.543 -2.095 -1.766e+05 3.228e+04 31.84 31.82 31.86 1.793 33.63 1.799 33.62 1.781 33.64 300 2781 -3.109 -2.749 -1.449e+05 2.893e+04 30.71 30.66 30.72 2.355 33.07 2.38 33.04 2.353 33.07 400 2118 -3.532 -3.258 -1.4e+05 2.633e+04 29.78 29.69 29.78 2.82 32.6 2.868 32.55 2.82 32.6 500 1637 -3.844 -3.632 -1.415e+05 2.415e+04 28.94 28.82 28.95 3.243 32.18 3.299 32.12 3.235 32.19 600 1322 -4.08 -3.909 -1.439e+05 2.227e+04 28.16 28.06 28.19 3.633 31.79 3.682 31.74 3.618 31.8 700 1144 -4.276 -4.128 -1.586e+05 2.054e+04 27.39 27.33 27.44 4.015 31.41 4.045 31.38 3.99 31.43 800 1045 -4.448 -4.313 -1.575e+05 1.901e+04 26.66 26.66 26.74 4.379 31.04 4.38 31.04 4.34 31.08 900 939.8 -4.597 -4.476 -1.711e+05 1.761e+04 25.96 26.02 26.08 4.733 30.69 4.702 30.72 4.671 30.75 1000 823.3 -4.724 -4.617 -1.937e+05 1.631e+04 25.26 25.4 25.42 5.079 30.34 5.011 30.41 4.999 30.42 1100 777.3 -4.846 -4.746 -2.058e+05 1.508e+04 24.58 24.78 24.76 5.421 30 5.323 30.1 5.329 30.09 1200 722.7 -4.955 -4.861 -2.314e+05 1.396e+04 23.94 24.17 24.13 5.74 29.68 5.626 29.8 5.647 29.77 1300 707.7 -5.062 -4.971 -2.533e+05 1.291e+04 23.32 23.55 23.5 6.049 29.37 5.936 29.49 5.96 29.46 1400 703.2 -5.169 -5.078 -2.712e+05 1.194e+04 22.74 22.93 22.9 6.34 29.08 6.246 29.18 6.262 29.16 1500 672.4 -5.268 -5.182 -2.938e+05 1.105e+04 22.17 22.31 22.33 6.626 28.8 6.554 28.87 6.547 28.87 1600 676.9 -5.37 -5.283 -3.406e+05 1.021e+04 21.59 21.7 21.79 6.914 28.51 6.862 28.56 6.818 28.6 1700 643.8 -5.463 -5.38 -3.413e+05 9445 21.03 21.1 21.29 7.198 28.22 7.161 28.26 7.066 28.36 1800 617.3 -5.553 -5.473 -3.935e+05 8736 20.47 20.51 20.81 7.477 27.95 7.457 27.96 7.305 28.12 1900 623.6 -5.646 -5.566 -4.377e+05 8067 19.91 19.92 20.34 7.755 27.67 7.751 27.67 7.542 27.88 2000 617.2 -5.74 -5.66 -4.621e+05 7452 19.37 19.35 19.88 8.024 27.4 8.037 27.39 7.772 27.65 2100 589.6 -5.829 -5.753 -5.224e+05 6881 18.85 18.79 19.42 8.286 27.14 8.314 27.11 8 27.42 2200 547.6 -5.91 -5.839 -5.867e+05 6346 18.34 18.25 18.96 8.54 26.88 8.586 26.84 8.232 27.19 2300 602.4 -6.006 -5.928 -7.232e+05 5832 17.83 17.7 18.47 8.795 26.63 8.859 26.56 8.474 26.95 2400 679.2 -6.113 -6.025 -7.475e+05 5348 17.32 17.17 17.99 9.049 26.37 9.128 26.29 8.718 26.7 ERROR: Lost atoms: original 4000 current 3998 (../thermo.cpp:442) Last command: run 3000