172 lines
15 KiB
Groff
172 lines
15 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 10 500 200 v_toteng mean stddev history 5
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variable conv equal "(f_2[2] < 2) && (f_2[2][1] < f_2[2][5])"
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fix 3 all halt 1000 v_conv == 1
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thermo_style custom step temp press etotal f_2[*][1] f_2[*][5] v_conv
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thermo 100
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run 10000
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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 Temp Press TotEng f_2[1][1] f_2[2][1] f_2[1][5] f_2[2][5] v_conv
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0 1000 -107410.22 -2884.9159 0 0 0 0 0
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100 492.38014 -134.33622 -2928.6874 0 0 0 0 0
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200 484.82396 -214.26318 -2931.4603 -2928.6979 2.1805063 0 0 0
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300 476.69743 15.78678 -2934.0022 -2928.6979 2.1805063 0 0 0
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400 482.51415 141.67184 -2936.9347 -2931.4437 3.3715811 0 0 0
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500 455.45411 2.4424602 -2939.9649 -2931.4437 3.3715811 0 0 0
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600 455.20054 -6.8170934 -2943.0454 -2934.339 5.0598781 0 0 0
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700 429.81168 -75.812923 -2946.0438 -2934.339 5.0598781 0 0 0
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800 428.22097 604.18705 -2948.9285 -2937.2965 6.813037 0 0 0
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900 399.10914 -3622.6904 -2951.7252 -2937.2965 6.813037 0 0 0
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1000 394.62543 7905.9041 -2954.2925 -2940.2044 8.4668749 -2928.6979 2.1805063 0
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1100 404.27007 -2565.5508 -2956.9736 -2940.2044 8.4668749 -2928.6979 2.1805063 0
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1200 368.47178 741.43707 -2959.4264 -2943.0151 9.9914785 -2931.4437 3.3715811 0
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1300 360.91266 -267.08372 -2961.69 -2943.0151 9.9914785 -2931.4437 3.3715811 0
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1400 356.74405 158.09093 -2963.8501 -2945.696 11.36357 -2934.339 5.0598781 0
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1500 335.45696 -71.007783 -2965.8817 -2945.696 11.36357 -2934.339 5.0598781 0
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1600 331.01199 -454.90004 -2967.7708 -2948.2278 12.577884 -2937.2965 6.813037 0
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1700 329.223 2428.4284 -2969.5452 -2948.2278 12.577884 -2937.2965 6.813037 0
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1800 327.61481 -4757.648 -2971.1105 -2950.5985 13.632251 -2940.2044 8.4668749 0
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1900 318.18741 2226.7765 -2972.6906 -2950.5985 13.632251 -2940.2044 8.4668749 0
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2000 308.79313 -1089.8603 -2974.0899 -2952.8123 14.545164 -2943.0151 9.9914785 0
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2100 303.32047 757.53534 -2975.3597 -2952.8123 14.545164 -2943.0151 9.9914785 0
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2200 307.41102 -837.97246 -2976.4966 -2954.8654 15.317558 -2945.696 11.36357 0
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2300 303.01088 1618.29 -2977.5454 -2954.8654 15.317558 -2945.696 11.36357 0
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2400 297.59385 -3233.8282 -2978.4064 -2956.7565 15.953758 -2948.2278 12.577884 0
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2500 288.72232 5209.2099 -2979.1999 -2956.7565 15.953758 -2948.2278 12.577884 0
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2600 298.92201 -2193.618 -2979.8873 -2958.4845 16.457635 -2950.5985 13.632251 0
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2700 282.61818 765.88178 -2980.4563 -2958.4845 16.457635 -2950.5985 13.632251 0
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2800 273.63104 -389.49749 -2980.8636 -2960.0533 16.839029 -2952.8123 14.545164 0
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2900 274.12166 -9.2552992 -2981.1421 -2960.0533 16.839029 -2952.8123 14.545164 0
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3000 279.43592 212.25445 -2981.2716 -2961.4578 17.096628 -2954.8654 15.317558 0
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3100 291.10071 -1139.205 -2981.2475 -2961.4578 17.096628 -2954.8654 15.317558 0
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3200 281.53171 3124.6411 -2981.0818 -2962.6921 17.230604 -2956.7565 15.953758 0
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3300 277.0223 -2795.9494 -2980.7825 -2962.6921 17.230604 -2956.7565 15.953758 0
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3400 284.8443 1587.8876 -2980.3701 -2963.754 17.247489 -2958.4845 16.457635 0
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3500 281.19 -1143.0785 -2979.8374 -2963.754 17.247489 -2958.4845 16.457635 0
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3600 296.58287 1156.4706 -2979.2182 -2964.645 17.159411 -2960.0533 16.839029 0
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3700 297.24517 -1888.4993 -2978.5352 -2964.645 17.159411 -2960.0533 16.839029 0
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3800 290.81586 3843.3483 -2977.8509 -2965.3746 16.985916 -2961.4578 17.096628 0
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3900 300.39456 -5584.8386 -2977.0837 -2965.3746 16.985916 -2961.4578 17.096628 0
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4000 306.15811 3310.0105 -2976.5086 -2965.9619 16.752214 -2962.6921 17.230604 0
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4100 295.907 -1475.0458 -2975.9096 -2965.9619 16.752214 -2962.6921 17.230604 0
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4200 322.70162 933.76586 -2975.3867 -2966.4348 16.484219 -2963.754 17.247489 0
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4300 306.69631 -512.7048 -2974.9324 -2966.4348 16.484219 -2963.754 17.247489 0
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4400 309.23776 226.77219 -2974.5791 -2966.8208 16.201471 -2964.645 17.159411 0
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4500 313.15783 508.29785 -2974.3263 -2966.8208 16.201471 -2964.645 17.159411 0
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4600 316.26151 -2043.7571 -2974.1697 -2967.1463 15.918137 -2965.3746 16.985916 0
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4700 312.27329 1831.682 -2974.1732 -2967.1463 15.918137 -2965.3746 16.985916 0
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4800 307.61066 -1476.0019 -2974.2885 -2967.4397 15.645834 -2965.9619 16.752214 0
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4900 305.73489 1303.4848 -2974.5506 -2967.4397 15.645834 -2965.9619 16.752214 0
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5000 309.3774 -1574.6812 -2974.8687 -2967.7249 15.392787 -2966.4348 16.484219 0
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5100 304.8602 2679.7476 -2975.3082 -2967.7249 15.392787 -2966.4348 16.484219 0
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5200 297.54226 -5008.0905 -2975.7443 -2969.5904 13.211657 -2966.8208 16.201471 0
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5300 306.18872 4840.4175 -2976.324 -2969.5904 13.211657 -2966.8208 16.201471 0
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5400 299.57661 -2513.1706 -2976.8842 -2971.2774 11.099846 -2967.1463 15.918137 0
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5500 302.30844 1301.3525 -2977.4539 -2971.2774 11.099846 -2967.1463 15.918137 0
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5600 302.11038 -760.79712 -2977.9764 -2972.7712 9.1381778 -2967.4397 15.645834 0
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5700 294.49825 718.67318 -2978.4584 -2972.7712 9.1381778 -2967.4397 15.645834 0
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5800 305.97636 -478.64224 -2978.8638 -2974.0628 7.3929182 -2967.7249 15.392787 0
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5900 291.93868 -419.74179 -2979.2292 -2974.0628 7.3929182 -2967.7249 15.392787 0
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6000 289.50667 859.85085 -2979.5018 -2975.1575 5.8837236 -2969.5904 13.211657 0
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6100 305.70118 -933.35917 -2979.6877 -2975.1575 5.8837236 -2969.5904 13.211657 0
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6200 284.37805 1526.0707 -2979.806 -2976.062 4.6281363 -2971.2774 11.099846 0
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6300 291.08863 -2156.6708 -2979.8064 -2976.062 4.6281363 -2971.2774 11.099846 0
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6400 295.99073 2819.8245 -2979.7378 -2976.7827 3.6358684 -2972.7712 9.1381778 0
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6500 298.06769 -3396.3504 -2979.5428 -2976.7827 3.6358684 -2972.7712 9.1381778 0
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6600 301.78514 5496.6525 -2979.2768 -2977.3261 2.9112079 -2974.0628 7.3929182 0
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6700 290.80665 -5229.4989 -2978.9177 -2977.3261 2.9112079 -2974.0628 7.3929182 0
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6800 296.75761 2401.7807 -2978.5996 -2977.7014 2.4473856 -2975.1575 5.8837236 0
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6900 295.77553 -1521.6269 -2978.1619 -2977.7014 2.4473856 -2975.1575 5.8837236 0
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7000 303.59015 1530.7255 -2977.7097 -2977.9176 2.2219164 -2976.062 4.6281363 0
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7100 297.51038 -3016.4426 -2977.2025 -2977.9176 2.2219164 -2976.062 4.6281363 0
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7200 293.53789 2705.9808 -2976.7651 -2977.9894 2.1638143 -2976.7827 3.6358684 0
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7300 301.78809 -1042.1076 -2976.3388 -2977.9894 2.1638143 -2976.7827 3.6358684 0
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7400 307.50053 214.56923 -2975.9581 -2977.9394 2.1852009 -2977.3261 2.9112079 0
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7500 301.98985 281.86495 -2975.6146 -2977.9394 2.1852009 -2977.3261 2.9112079 0
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7600 318.37347 -1145.7795 -2975.3473 -2977.7949 2.2136707 -2977.7014 2.4473856 0
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7700 314.94512 4536.9887 -2975.1351 -2977.7949 2.2136707 -2977.7014 2.4473856 0
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7800 312.91485 -2980.6408 -2975.0156 -2977.5818 2.2038198 -2977.9176 2.2219164 0
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7900 310.06854 2244.3877 -2975.0094 -2977.5818 2.2038198 -2977.9176 2.2219164 0
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8000 308.55007 -2427.1464 -2975.0491 -2977.3378 2.1348358 -2977.9894 2.1638143 0
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8100 323.02796 3187.4728 -2975.2081 -2977.3378 2.1348358 -2977.9894 2.1638143 0
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8200 327.05029 -6447.7875 -2975.3162 -2977.0986 2.0196599 -2977.9394 2.1852009 0
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8300 311.194 4273.1174 -2975.7217 -2977.0986 2.0196599 -2977.9394 2.1852009 0
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8400 290.61931 -2301.019 -2976.0963 -2976.8989 1.8918948 -2977.7949 2.2136707 1
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8500 314.00559 1966.1297 -2976.5206 -2976.8989 1.8918948 -2977.7949 2.2136707 1
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8600 288.26541 -1608.4524 -2976.9304 -2976.7685 1.7971228 -2977.5818 2.2038198 1
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8700 298.92083 1353.9988 -2977.355 -2976.7685 1.7971228 -2977.5818 2.2038198 1
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8800 299.97274 -638.68301 -2977.766 -2976.722 1.7650747 -2977.3378 2.1348358 1
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8900 300.66443 -279.62514 -2978.1476 -2976.722 1.7650747 -2977.3378 2.1348358 1
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Fix halt condition for fix-id 3 met on step 9000 with value 1 (src/fix_halt.cpp:310)
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9000 290.44715 489.06352 -2978.4892 -2976.7631 1.7846181 -2977.0986 2.0196599 1
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Loop time of 14.7347 on 4 procs for 9000 steps with 864 atoms
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Performance: 105.547 ns/day, 0.227 hours/ns, 610.804 timesteps/s, 527.735 katom-step/s
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92.8% 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 | 10.565 | 11.474 | 12.015 | 16.1 | 77.87
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Neigh | 0.0020313 | 0.0020966 | 0.002163 | 0.1 | 0.01
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Comm | 2.008 | 2.5374 | 3.4278 | 33.5 | 17.22
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Output | 0.0030284 | 0.0036299 | 0.0051776 | 1.5 | 0.02
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Modify | 0.42442 | 0.43307 | 0.44329 | 1.0 | 2.94
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Other | | 0.2849 | | | 1.93
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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: 0:00:14
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