179 lines
11 KiB
Groff
179 lines
11 KiB
Groff
LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
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using 1 OpenMP thread(s) per MPI task
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# create pure copper system
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units metal
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lattice fcc 3.75
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Lattice spacing in x,y,z = 3.75 3.75 3.75
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region box block 0 6 0 6 0 6
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create_box 2 box
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Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
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1 by 2 by 2 MPI processor grid
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timestep 0.002
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create_atoms 1 box
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Created 864 atoms
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using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
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create_atoms CPU = 0.001 seconds
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pair_style eam/alloy
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pair_coeff * * AlCu.eam.alloy Cu Al
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# Initialize to a high temperature, then cool in npt ensemble
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velocity all create 1000.0 6567345
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fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
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fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
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fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111
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variable toteng equal "etotal"
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fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis
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thermo_style custom step etotal f_2[*]
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thermo_modify format float %14.8f
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thermo 1
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run 100
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.6825
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ghost atom cutoff = 8.6825
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binsize = 4.34125, bins = 6 6 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eam/alloy, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes
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Step TotEng f_2[1] f_2[2] f_2[3] f_2[4]
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0 -2884.91592826 0.00000000 0.00000000 0.00000000 0.00000000
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1 -2888.74473521 0.00000000 0.00000000 0.00000000 0.00000000
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2 -2898.78463435 0.00000000 0.00000000 0.00000000 0.00000000
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3 -2910.70366466 0.00000000 0.00000000 0.00000000 0.00000000
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4 -2919.40999553 0.00000000 0.00000000 0.00000000 0.00000000
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5 -2923.23570887 0.00000000 0.00000000 0.00000000 0.00000000
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6 -2923.77707961 0.00000000 0.00000000 0.00000000 0.00000000
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7 -2922.94386730 0.00000000 0.00000000 0.00000000 0.00000000
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8 -2921.92251474 0.00000000 0.00000000 0.00000000 0.00000000
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9 -2921.42476103 0.00000000 0.00000000 0.00000000 0.00000000
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10 -2921.79501042 -2915.27419717 148.08574615 1.60354430 1.51194865
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11 -2922.99498349 -2915.27419717 148.08574615 1.60354430 1.51194865
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12 -2924.64023395 -2915.27419717 148.08574615 1.60354430 1.51194865
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13 -2926.19980790 -2915.27419717 148.08574615 1.60354430 1.51194865
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14 -2927.25022454 -2915.27419717 148.08574615 1.60354430 1.51194865
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15 -2927.64953875 -2915.27419717 148.08574615 1.60354430 1.51194865
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16 -2927.52804735 -2915.27419717 148.08574615 1.60354430 1.51194865
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17 -2927.14916045 -2915.27419717 148.08574615 1.60354430 1.51194865
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18 -2926.76078244 -2915.27419717 148.08574615 1.60354430 1.51194865
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19 -2926.51878380 -2915.27419717 148.08574615 1.60354430 1.51194865
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20 -2926.47129883 -2926.31628615 2.10313655 1.62594474 2.38000930
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21 -2926.59030835 -2926.31628615 2.10313655 1.62594474 2.38000930
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22 -2926.80121221 -2926.31628615 2.10313655 1.62594474 2.38000930
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23 -2927.02526150 -2926.31628615 2.10313655 1.62594474 2.38000930
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24 -2927.20079704 -2926.31628615 2.10313655 1.62594474 2.38000930
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25 -2927.30192483 -2926.31628615 2.10313655 1.62594474 2.38000930
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26 -2927.33194351 -2926.31628615 2.10313655 1.62594474 2.38000930
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27 -2927.31647527 -2926.31628615 2.10313655 1.62594474 2.38000930
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28 -2927.28391864 -2926.31628615 2.10313655 1.62594474 2.38000930
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29 -2927.25821953 -2926.31628615 2.10313655 1.62594474 2.38000930
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30 -2927.25085808 -2927.13609190 0.06387000 1.52055179 1.31247839
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31 -2927.25723201 -2927.13609190 0.06387000 1.52055179 1.31247839
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32 -2927.27197789 -2927.13609190 0.06387000 1.52055179 1.31247839
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33 -2927.28667044 -2927.13609190 0.06387000 1.52055179 1.31247839
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34 -2927.29879455 -2927.13609190 0.06387000 1.52055179 1.31247839
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35 -2927.30701891 -2927.13609190 0.06387000 1.52055179 1.31247839
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36 -2927.31785921 -2927.13609190 0.06387000 1.52055179 1.31247839
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37 -2927.33272014 -2927.13609190 0.06387000 1.52055179 1.31247839
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38 -2927.35282056 -2927.13609190 0.06387000 1.52055179 1.31247839
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39 -2927.37849130 -2927.13609190 0.06387000 1.52055179 1.31247839
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40 -2927.40448350 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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41 -2927.42423249 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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42 -2927.43769919 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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43 -2927.44493813 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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44 -2927.44923137 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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45 -2927.45439729 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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46 -2927.46365674 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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47 -2927.48173952 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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48 -2927.50371663 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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49 -2927.52750629 -2927.32080685 0.00219675 -0.52051260 -0.50322958
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50 -2927.54872274 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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51 -2927.56277664 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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52 -2927.57050508 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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53 -2927.57241043 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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54 -2927.57517748 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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55 -2927.58161786 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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56 -2927.59393740 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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57 -2927.61367876 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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58 -2927.64096296 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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59 -2927.67356621 -2927.47358404 0.00168128 -0.79883601 -0.48497973
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60 -2927.70625176 -2927.60908846 0.00241645 -1.10903745 0.07175615
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61 -2927.73673853 -2927.60908846 0.00241645 -1.10903745 0.07175615
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62 -2927.76292153 -2927.60908846 0.00241645 -1.10903745 0.07175615
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63 -2927.78541405 -2927.60908846 0.00241645 -1.10903745 0.07175615
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64 -2927.80292853 -2927.60908846 0.00241645 -1.10903745 0.07175615
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65 -2927.81988675 -2927.60908846 0.00241645 -1.10903745 0.07175615
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66 -2927.83680256 -2927.60908846 0.00241645 -1.10903745 0.07175615
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67 -2927.85379296 -2927.60908846 0.00241645 -1.10903745 0.07175615
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68 -2927.87418119 -2927.60908846 0.00241645 -1.10903745 0.07175615
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69 -2927.89451588 -2927.60908846 0.00241645 -1.10903745 0.07175615
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70 -2927.91602570 -2927.82832077 0.00334657 0.04700770 -0.91589129
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71 -2927.93874793 -2927.82832077 0.00334657 0.04700770 -0.91589129
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72 -2927.96195498 -2927.82832077 0.00334657 0.04700770 -0.91589129
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73 -2927.98521535 -2927.82832077 0.00334657 0.04700770 -0.91589129
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74 -2928.01060565 -2927.82832077 0.00334657 0.04700770 -0.91589129
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75 -2928.03584561 -2927.82832077 0.00334657 0.04700770 -0.91589129
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76 -2928.06090892 -2927.82832077 0.00334657 0.04700770 -0.91589129
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77 -2928.08509438 -2927.82832077 0.00334657 0.04700770 -0.91589129
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78 -2928.11095399 -2927.82832077 0.00334657 0.04700770 -0.91589129
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79 -2928.13711339 -2927.82832077 0.00334657 0.04700770 -0.91589129
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80 -2928.16413424 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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81 -2928.19005959 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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82 -2928.21654649 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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83 -2928.24249986 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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84 -2928.26861892 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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85 -2928.29480718 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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86 -2928.32144325 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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87 -2928.34727619 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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88 -2928.37131285 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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89 -2928.39531126 -2928.04905744 0.00575008 -0.05409710 -1.19501222
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90 -2928.41739503 -2928.30652706 0.00595440 0.06693205 -1.24851322
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91 -2928.43978811 -2928.30652706 0.00595440 0.06693205 -1.24851322
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92 -2928.46316822 -2928.30652706 0.00595440 0.06693205 -1.24851322
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93 -2928.48654219 -2928.30652706 0.00595440 0.06693205 -1.24851322
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94 -2928.51132482 -2928.30652706 0.00595440 0.06693205 -1.24851322
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95 -2928.53938009 -2928.30652706 0.00595440 0.06693205 -1.24851322
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96 -2928.56852408 -2928.30652706 0.00595440 0.06693205 -1.24851322
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97 -2928.59814410 -2928.30652706 0.00595440 0.06693205 -1.24851322
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98 -2928.62787940 -2928.30652706 0.00595440 0.06693205 -1.24851322
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99 -2928.65853178 -2928.30652706 0.00595440 0.06693205 -1.24851322
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100 -2928.68735978 -2928.55806426 0.00711607 -0.13829819 -1.25519738
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Loop time of 0.327437 on 4 procs for 100 steps with 864 atoms
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Performance: 52.774 ns/day, 0.455 hours/ns, 305.402 timesteps/s, 263.868 katom-step/s
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91.9% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.27213 | 0.27259 | 0.27312 | 0.1 | 83.25
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Neigh | 0.00096945 | 0.0015991 | 0.0022533 | 1.5 | 0.49
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Comm | 0.026726 | 0.027088 | 0.027516 | 0.2 | 8.27
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Output | 0.0029839 | 0.0048706 | 0.0097487 | 4.0 | 1.49
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Modify | 0.012374 | 0.016834 | 0.018623 | 2.0 | 5.14
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Other | | 0.004455 | | | 1.36
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Nlocal: 216 ave 224 max 204 min
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Histogram: 1 0 0 0 0 0 0 2 0 1
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Nghost: 2147 ave 2159 max 2139 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Neighs: 24185.8 ave 26045 max 21309 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Total # of neighbors = 96743
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Ave neighs/atom = 111.97106
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:00
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