LAMMPS (28 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # Test case / example for fix electron/stopping # Perfect Si lattice with one primary knock-on atom. # # Also uses fix dt/reset, as one should when energies are high # enough to require electronic stopping. units metal boundary p p p timestep 0.0001 lattice fcc 5.431 Lattice spacing in x,y,z = 5.431 5.431 5.431 region rbox block -10 10 -10 10 -10 10 create_box 1 rbox Created orthogonal box = (-54.31 -54.31 -54.31) to (54.31 54.31 54.31) 1 by 2 by 2 MPI processor grid mass 1 28.0855 create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.000856161 secs velocity all create 300 42534 mom yes rot yes group gPKA id 1 1 atoms in group gPKA velocity gPKA set 1120 1620 389 pair_style sw pair_coeff * * Si.sw Si Reading potential file Si.sw with DATE: 2007-06-11 fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0 fix fel all electron/stopping 1.0 Si.Si.elstop fix fnve all nve thermo 10 thermo_style custom step time dt f_fel #compute ek all ke/atom #dump mydump all custom 200 elstop.dump id x y z vx vy vz fx fy fz c_ek run 5000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 38 38 38 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair sw, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) fix electron/stopping, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 3.825 | 3.825 | 3.825 Mbytes Step Time Dt f_fel 0 0 4.98128e-05 0 10 0.00030141235 7.4131221e-06 143.83474 20 0.00035951242 6.0314282e-06 171.53584 30 0.00057457861 3.511731e-05 274.07067 40 0.00086591115 5.8248574e-06 412.87352 50 0.00090045749 2.102773e-06 429.31482 60 0.00091828633 1.5369556e-06 437.79502 70 0.00093306208 1.4645168e-06 444.82135 80 0.00094861336 1.7491631e-06 452.21657 90 0.00097033523 3.0804023e-06 462.54893 100 0.0010792154 4.9075683e-05 514.37014 110 0.0012080866 2.3201427e-06 575.68827 120 0.0012239719 1.0507964e-06 583.23648 130 0.0012325518 6.8263389e-07 587.30975 140 0.0012385211 5.1201217e-07 590.14147 150 0.0012431661 4.1521773e-07 592.34347 160 0.001247021 3.5379338e-07 594.16984 170 0.0012503586 3.1202939e-07 595.75031 180 0.0012533374 2.8236002e-07 597.16021 190 0.0012560582 2.6071816e-07 598.44745 200 0.0012585895 2.4474279e-07 599.64465 210 0.001260981 2.3298831e-07 600.7754 220 0.0012632704 2.2454021e-07 601.85763 230 0.001265488 2.1881458e-07 602.90571 240 0.0012676591 2.154488e-07 603.93173 250 0.0012698064 2.1424147e-07 604.94641 260 0.0012719511 2.1512161e-07 605.9598 270 0.0012741141 2.1813836e-07 606.98189 280 0.0012763174 2.2346783e-07 608.02314 290 0.0012785856 2.3143942e-07 609.09518 300 0.0012809473 2.4258888e-07 610.2116 310 0.0012834376 2.5775518e-07 611.38916 320 0.0012861023 2.7825685e-07 612.64953 330 0.0012890034 3.062254e-07 614.02218 340 0.0012922301 3.4527805e-07 615.54956 350 0.0012959196 4.0200263e-07 617.29679 360 0.0013003 4.8966484e-07 619.37233 370 0.0013057965 6.3923294e-07 621.9783 380 0.00131335 9.423535e-07 625.56194 390 0.0013258073 1.8277087e-06 631.47661 400 0.0013653313 1.4985239e-05 650.25939 410 0.0016927117 4.5643592e-05 805.84388 420 0.002085671 2.5698185e-05 992.40957 430 0.0021935861 5.3102217e-06 1043.597 440 0.0022614637 1.5788858e-05 1075.7807 450 0.0025463923 1.6989456e-05 1210.8535 460 0.0029095455 3.9205279e-05 1382.8591 470 0.003309122 3.8882183e-05 1571.9128 480 0.0037129772 4.0573389e-05 1762.7749 490 0.004120209 2.7525742e-05 1955.0148 500 0.0042711049 1.9373612e-05 2026.1805 510 0.0045860203 2.4773305e-05 2174.6208 520 0.004995259 3.8017877e-05 2367.3335 530 0.0051457762 5.4205615e-06 2438.1475 540 0.005203221 8.8625579e-06 2465.1577 550 0.0054221421 5.7304442e-06 2568.0888 560 0.0054524345 1.5599386e-06 2582.3169 570 0.0054645073 9.1093243e-07 2587.9819 580 0.0054723338 6.6033575e-07 2591.6518 590 0.0054782965 5.3155858e-07 2594.446 600 0.005483241 4.5581839e-07 2596.7619 610 0.0054875675 4.0821885e-07 2598.7875 620 0.0054915013 3.7775507e-07 2600.6287 630 0.0054951861 3.5898561e-07 2602.3529 640 0.0054987249 3.4911444e-07 2604.0086 650 0.0055021998 3.4682698e-07 2605.6342 660 0.0055056844 3.5182676e-07 2607.2643 670 0.0055092538 3.6473743e-07 2608.9342 680 0.0055129936 3.8730595e-07 2610.6841 690 0.0055170145 4.2303997e-07 2612.566 700 0.0055214749 4.7876507e-07 2614.6542 710 0.0055266296 5.6863699e-07 2617.0684 720 0.0055329452 7.2626141e-07 2620.0278 730 0.0055414528 1.0527596e-06 2624.0166 740 0.0055553208 2.0371511e-06 2630.523 750 0.0056023478 2.2133456e-05 2652.6057 760 0.0059007346 3.8610962e-05 2792.7168 770 0.0062508505 3.9428337e-05 2956.9697 780 0.0063682296 2.1223153e-06 3011.9927 790 0.0063824196 9.0656948e-07 3018.6346 800 0.0063896741 5.6137676e-07 3022.0266 810 0.0063944906 4.0276465e-07 3024.2763 820 0.0063980771 3.1284015e-07 3025.9499 830 0.0064009279 2.5537602e-07 3027.2789 840 0.006403292 2.1569057e-07 3028.3801 850 0.0064053117 1.8674792e-07 3029.32 860 0.0064070756 1.6477015e-07 3030.1402 870 0.0064086425 1.4755386e-07 3030.8682 880 0.0064100535 1.3373048e-07 3031.5232 890 0.0064113381 1.2240666e-07 3032.1191 900 0.0064125183 1.1297538e-07 3032.6662 910 0.0064136112 1.0501022e-07 3033.1724 920 0.0064146298 9.8203162e-08 3033.6439 930 0.0064155847 9.2326368e-08 3034.0856 940 0.0064164843 8.7207794e-08 3034.5015 950 0.0064173357 8.2715188e-08 3034.8948 960 0.0064181446 7.8745279e-08 3035.2682 970 0.0064189159 7.5216291e-08 3035.6241 980 0.0064196535 7.2062662e-08 3035.9642 990 0.0064203612 6.9231241e-08 3036.2903 1000 0.0064210418 6.6678502e-08 3036.6038 1010 0.006421698 6.4368478e-08 3036.9059 1020 0.0064223321 6.2271202e-08 3037.1976 1030 0.0064229461 6.0361517e-08 3037.4799 1040 0.0064235417 5.8618162e-08 3037.7537 1050 0.0064241206 5.702305e-08 3038.0197 1060 0.0064246841 5.556071e-08 3038.2784 1070 0.0064252336 5.4217838e-08 3038.5306 1080 0.0064257701 5.2982939e-08 3038.7768 1090 0.0064262948 5.1846034e-08 3039.0174 1100 0.0064268085 5.079843e-08 3039.2529 1110 0.006427312 4.9832523e-08 3039.4837 1120 0.0064278063 4.8941643e-08 3039.7101 1130 0.0064282919 4.811992e-08 3039.9325 1140 0.0064287697 4.7362175e-08 3040.1512 1150 0.0064292401 4.6663831e-08 3040.3665 1160 0.0064297038 4.6020833e-08 3040.5786 1170 0.0064301613 4.5429586e-08 3040.7878 1180 0.0064306131 4.4886899e-08 3040.9944 1190 0.0064310597 4.4389937e-08 3041.1986 1200 0.0064315016 4.3936183e-08 3041.4005 1210 0.006431939 4.3523406e-08 3041.6003 1220 0.0064323725 4.3149628e-08 3041.7984 1230 0.0064328025 4.2813101e-08 3041.9947 1240 0.0064332292 4.2512286e-08 3042.1896 1250 0.0064336531 4.2245836e-08 3042.3831 1260 0.0064340745 4.201258e-08 3042.5755 1270 0.0064344937 4.1811507e-08 3042.7668 1280 0.006434911 4.1641759e-08 3042.9572 1290 0.0064353268 4.1502622e-08 3043.1469 1300 0.0064357413 4.1393513e-08 3043.336 1310 0.0064361549 4.1313982e-08 3043.5247 1320 0.0064365678 4.1263699e-08 3043.713 1330 0.0064369803 4.1242458e-08 3043.9012 1340 0.0064373927 4.125017e-08 3044.0893 1350 0.0064378054 4.1286866e-08 3044.2775 1360 0.0064382185 4.1352691e-08 3044.466 1370 0.0064386324 4.1447915e-08 3044.6548 1380 0.0064390475 4.1572925e-08 3044.8441 1390 0.0064394639 4.1728238e-08 3045.034 1400 0.0064398819 4.1914501e-08 3045.2247 1410 0.006440302 4.2132499e-08 3045.4163 1420 0.0064407245 4.2383163e-08 3045.6091 1430 0.0064411496 4.2667584e-08 3045.803 1440 0.0064415776 4.2987016e-08 3045.9983 1450 0.0064420091 4.33429e-08 3046.1952 1460 0.0064424443 4.3736874e-08 3046.3938 1470 0.0064428835 4.4170794e-08 3046.5944 1480 0.0064433274 4.4646761e-08 3046.797 1490 0.0064437761 4.5167139e-08 3047.0019 1500 0.0064442303 4.5734596e-08 3047.2093 1510 0.0064446904 4.6352132e-08 3047.4195 1520 0.0064451569 4.7023127e-08 3047.6327 1530 0.0064456303 4.7751389e-08 3047.849 1540 0.0064461114 4.8541214e-08 3048.0689 1550 0.0064466006 4.9397455e-08 3048.2926 1560 0.0064470987 5.0325606e-08 3048.5204 1570 0.0064476064 5.1331902e-08 3048.7527 1580 0.0064481245 5.2423434e-08 3048.9899 1590 0.006448654 5.3608296e-08 3049.2323 1600 0.0064491958 5.4895757e-08 3049.4804 1610 0.006449751 5.6296469e-08 3049.7347 1620 0.0064503207 5.7822727e-08 3049.9959 1630 0.0064509063 5.9488788e-08 3050.2644 1640 0.0064515092 6.1311263e-08 3050.5409 1650 0.0064521312 6.3309616e-08 3050.8263 1660 0.006452774 6.5506785e-08 3051.1214 1670 0.0064534398 6.7929981e-08 3051.4272 1680 0.0064541309 7.0611714e-08 3051.7448 1690 0.0064548502 7.3591127e-08 3052.0755 1700 0.0064556007 7.6915753e-08 3052.4207 1710 0.0064563863 8.064386e-08 3052.7823 1720 0.0064572113 8.4847627e-08 3053.1621 1730 0.0064580807 8.9617502e-08 3053.5627 1740 0.0064590008 9.5068304e-08 3053.9869 1750 0.006459979 1.0134793e-07 3054.4381 1760 0.0064610244 1.0865003e-07 3054.9206 1770 0.0064621483 1.1723301e-07 3055.4397 1780 0.0064633651 1.2744917e-07 3056.0021 1790 0.0064646931 1.3979108e-07 3056.6163 1800 0.0064661566 1.5496815e-07 3057.2937 1810 0.0064677883 1.7403894e-07 3058.0494 1820 0.006469634 1.9865267e-07 3058.9049 1830 0.0064717601 2.3152064e-07 3059.8912 1840 0.0064742682 2.7741818e-07 3061.0556 1850 0.0064773249 3.4556351e-07 3062.4759 1860 0.0064812294 4.5619653e-07 3064.2917 1870 0.0064866019 6.6337441e-07 3066.7924 1880 0.0064950748 1.1706786e-06 3070.7399 1890 0.0065140322 3.7878566e-06 3079.5809 1900 0.0066957122 6.7105464e-06 3164.3691 1910 0.0067279909 1.493224e-06 3179.4195 1920 0.0067392058 8.1410321e-07 3184.6428 1930 0.0067460435 5.5996376e-07 3187.8246 1940 0.0067509948 4.2936252e-07 3190.1267 1950 0.0067549055 3.5072462e-07 3191.9436 1960 0.0067581623 2.9865016e-07 3193.4556 1970 0.0067609737 2.6192794e-07 3194.7601 1980 0.0067634648 2.3486813e-07 3195.9153 1990 0.0067657165 2.1428715e-07 3196.9589 2000 0.0067677841 1.9827071e-07 3197.9167 2010 0.0067697074 1.8560268e-07 3198.8073 2020 0.006771516 1.7547663e-07 3199.6445 2030 0.0067732327 1.6733961e-07 3200.4388 2040 0.0067748755 1.6080268e-07 3201.1987 2050 0.0067764591 1.5558723e-07 3201.931 2060 0.0067779957 1.5149159e-07 3202.6414 2070 0.0067794958 1.4836976e-07 3203.3348 2080 0.0067809687 1.4611749e-07 3204.0155 2090 0.0067824227 1.4466322e-07 3204.6874 2100 0.0067838655 1.4396229e-07 3205.3542 2110 0.0067853047 1.4399348e-07 3206.0191 2120 0.0067867474 1.4475745e-07 3206.6858 2130 0.0067882012 1.4627671e-07 3207.3576 2140 0.0067896737 1.4859736e-07 3208.0381 2150 0.0067911733 1.5179256e-07 3208.7311 2160 0.0067927092 1.5596849e-07 3209.4411 2170 0.0067942917 1.6127347e-07 3210.1728 2180 0.0067959331 1.6791214e-07 3210.9319 2190 0.0067976479 1.7616698e-07 3211.7251 2200 0.0067994539 1.8643208e-07 3212.5608 2210 0.0068013736 1.9926751e-07 3213.4494 2220 0.0068034361 2.154897e-07 3214.4044 2230 0.0068056803 2.3632937e-07 3215.4441 2240 0.0068081604 2.6372257e-07 3216.5937 2250 0.0068109549 3.0088625e-07 3217.8897 2260 0.0068141846 3.5356212e-07 3219.3884 2270 0.0068180485 4.330391e-07 3221.1825 2280 0.0068229109 5.6479966e-07 3223.4417 2290 0.0068295488 8.2016289e-07 3226.5284 2300 0.0068401389 1.4950446e-06 3231.4568 2310 0.0068668194 6.4794351e-06 3243.8847 2320 0.0071339944 2.3817631e-05 3368.3827 2330 0.0074221156 3.4144405e-05 3502.5364 2340 0.007650075 3.3142879e-06 3608.5998 2350 0.0076703526 1.1927138e-06 3618.0215 2360 0.0076797526 7.185434e-07 3622.3847 2370 0.0076859146 5.1648342e-07 3625.2424 2380 0.0076905359 4.0623045e-07 3627.3839 2390 0.0076942651 3.3753265e-07 3629.1108 2400 0.0076974175 2.910504e-07 3630.5697 2410 0.0077001699 2.5780894e-07 3631.8426 2420 0.007702631 2.3309498e-07 3632.9803 2430 0.007704873 2.1420535e-07 3634.0161 2440 0.0077069459 1.9948463e-07 3634.9733 2450 0.0077088862 1.8786685e-07 3635.869 2460 0.0077107216 1.7863849e-07 3636.716 2470 0.0077124736 1.713078e-07 3637.5242 2480 0.0077141595 1.6552875e-07 3638.3017 2490 0.0077157937 1.6105508e-07 3639.0552 2500 0.0077173883 1.5771154e-07 3639.7903 2510 0.0077189541 1.553756e-07 3640.5121 2520 0.0077205008 1.539658e-07 3641.2249 2530 0.0077220373 1.534345e-07 3641.933 2540 0.0077235724 1.5376384e-07 3642.6405 2550 0.0077251148 1.5496427e-07 3643.3513 2560 0.0077266731 1.5707538e-07 3644.0695 2570 0.007728257 1.6016917e-07 3644.7995 2580 0.0077298765 1.6435633e-07 3645.5461 2590 0.0077315435 1.6979645e-07 3646.3147 2600 0.0077332712 1.7671412e-07 3647.1115 2610 0.0077350759 1.8542415e-07 3647.944 2620 0.0077369773 1.9637153e-07 3648.8214 2630 0.0077390006 2.1019669e-07 3649.7553 2640 0.0077411783 2.2784614e-07 3650.7609 2650 0.0077435548 2.5076917e-07 3651.8588 2660 0.0077461922 2.8128932e-07 3653.0779 2670 0.0077491826 3.233607e-07 3654.4608 2680 0.0077526703 3.8426634e-07 3656.0746 2690 0.0077569014 4.7896536e-07 3658.0337 2700 0.0077623476 6.435095e-07 3660.5572 2710 0.0077700972 9.9066415e-07 3664.1508 2720 0.0077837321 2.1192489e-06 3670.4787 2730 0.0078537309 5.0478452e-05 3702.9978 2740 0.0080019842 2.234588e-06 3771.8639 2750 0.0080167983 9.3912008e-07 3778.7349 2760 0.0080243022 5.7998894e-07 3782.2116 2770 0.0080292782 4.1619434e-07 3784.5147 2780 0.0080329859 3.2365852e-07 3786.2291 2790 0.0080359374 2.6464667e-07 3787.5927 2800 0.0080383893 2.2394834e-07 3788.7244 2810 0.0080404882 1.9429813e-07 3789.6924 2820 0.0080423251 1.7180333e-07 3790.5389 2830 0.0080439606 1.5419708e-07 3791.292 2840 0.0080454366 1.4007294e-07 3791.9711 2850 0.0080467835 1.2851365e-07 3792.5904 2860 0.0080480239 1.1889632e-07 3793.1603 2870 0.0080491753 1.1078364e-07 3793.689 2880 0.0080502511 1.0385986e-07 3794.1826 2890 0.0080512621 9.7891518e-08 3794.6462 2900 0.0080522171 9.2702379e-08 3795.0838 2910 0.0080531232 8.815703e-08 3795.4988 2920 0.0080539863 8.4149767e-08 3795.8939 2930 0.0080548115 8.0596927e-08 3796.2714 2940 0.0080556029 7.7431468e-08 3796.6332 2950 0.0080563642 7.4599072e-08 3796.9811 2960 0.0080570985 7.2055292e-08 3797.3166 2970 0.0080578086 6.9763432e-08 3797.6407 2980 0.0080584967 6.7692955e-08 3797.9548 2990 0.0080591651 6.5818259e-08 3798.2596 3000 0.0080598155 6.4117744e-08 3798.5562 3010 0.0080604496 6.2573076e-08 3798.8452 3020 0.0080610689 6.1168613e-08 3799.1273 3030 0.0080616747 5.9890948e-08 3799.4033 3040 0.0080622683 5.8728542e-08 3799.6735 3050 0.0080628507 5.7671429e-08 3799.9386 3060 0.0080634231 5.6710976e-08 3800.199 3070 0.0080639862 5.5839691e-08 3800.4551 3080 0.008064541 5.5051058e-08 3800.7074 3090 0.0080650882 5.4339406e-08 3800.9562 3100 0.0080656287 5.3699803e-08 3801.2018 3110 0.008066163 5.3127961e-08 3801.4446 3120 0.008066692 5.2620159e-08 3801.6849 3130 0.0080672161 5.2173187e-08 3801.923 3140 0.0080677361 5.1784286e-08 3802.1591 3150 0.0080682524 5.1451107e-08 3802.3936 3160 0.0080687656 5.1171678e-08 3802.6266 3170 0.0080692762 5.0944369e-08 3802.8584 3180 0.0080697848 5.0767875e-08 3803.0892 3190 0.0080702919 5.064119e-08 3803.3194 3200 0.0080707979 5.0563598e-08 3803.549 3210 0.0080713034 5.0534662e-08 3803.7784 3220 0.0080718088 5.0554215e-08 3804.0077 3230 0.0080723146 5.0622362e-08 3804.2373 3240 0.0080728213 5.073948e-08 3804.4672 3250 0.0080733294 5.090622e-08 3804.6978 3260 0.0080738394 5.1123521e-08 3804.9292 3270 0.0080743518 5.139262e-08 3805.1618 3280 0.0080748671 5.171507e-08 3805.3957 3290 0.0080753859 5.2092761e-08 3805.6311 3300 0.0080759088 5.2527952e-08 3805.8685 3310 0.0080764362 5.3023303e-08 3806.1079 3320 0.0080769689 5.3581914e-08 3806.3498 3330 0.0080775075 5.4207378e-08 3806.5944 3340 0.0080780526 5.4903844e-08 3806.842 3350 0.0080786051 5.567608e-08 3807.093 3360 0.0080791656 5.652957e-08 3807.3477 3370 0.0080797351 5.7470611e-08 3807.6065 3380 0.0080803144 5.8506444e-08 3807.8698 3390 0.0080809045 5.9645402e-08 3808.1381 3400 0.0080815065 6.0897097e-08 3808.412 3410 0.0080821215 6.2272649e-08 3808.6918 3420 0.0080827509 6.3784959e-08 3808.9782 3430 0.0080833961 6.5449061e-08 3809.272 3440 0.0080840587 6.7282544e-08 3809.5737 3450 0.0080847405 6.9306098e-08 3809.8843 3460 0.0080854434 7.1544197e-08 3810.2047 3470 0.0080861698 7.402597e-08 3810.5359 3480 0.0080869223 7.6786336e-08 3810.8791 3490 0.0080877037 7.9867475e-08 3811.2357 3500 0.0080885176 8.3320783e-08 3811.6073 3510 0.0080893679 8.7209484e-08 3811.9957 3520 0.0080902594 9.1612182e-08 3812.4031 3530 0.0080911975 9.662777e-08 3812.8321 3540 0.008092189 1.0238234e-07 3813.2857 3550 0.008093242 1.0903907e-07 3813.7677 3560 0.0080943663 1.1681285e-07 3814.2827 3570 0.0080955744 1.2599212e-07 3814.8364 3580 0.0080968821 1.3697303e-07 3815.4361 3590 0.0080983096 1.5031413e-07 3816.0912 3600 0.008099884 1.6682798e-07 3816.8142 3610 0.0081016421 1.877419e-07 3817.6222 3620 0.0081036359 2.1499717e-07 3818.5391 3630 0.0081059419 2.5184713e-07 3819.6004 3640 0.0081086795 3.041685e-07 3820.8614 3650 0.0081120491 3.8370792e-07 3822.4147 3660 0.0081164246 5.1761443e-07 3824.4335 3670 0.0081226282 7.8476649e-07 3827.2984 3680 0.0081330874 1.5377267e-06 3832.133 3690 0.0081640997 9.4754571e-06 3846.4828 3700 0.0084647088 3.6520628e-05 3985.6105 3710 0.0087788105 5.0607918e-05 4130.8576 3720 0.0089496823 2.7369422e-06 4209.8144 3730 0.0089676915 1.1442905e-06 4218.1247 3740 0.0089769276 7.2591487e-07 4222.3827 3750 0.0089832427 5.3867242e-07 4225.2918 3760 0.0089881163 4.3436406e-07 4227.5353 3770 0.0089921427 3.689283e-07 4229.3876 3780 0.0089956201 3.2480899e-07 4230.9866 3790 0.0089987196 2.9368682e-07 4232.4111 3800 0.0090015492 2.7114137e-07 4233.711 3810 0.0090041821 2.5463023e-07 4234.9202 3820 0.0090066711 2.4261002e-07 4236.0629 3830 0.0090090563 2.3411372e-07 4237.1578 3840 0.0090113701 2.2853263e-07 4238.2196 3850 0.0090136398 2.2549889e-07 4239.2611 3860 0.0090158898 2.2482231e-07 4240.2936 3870 0.0090181435 2.264602e-07 4241.3277 3880 0.0090204243 2.3051066e-07 4242.3742 3890 0.0090227572 2.3722751e-07 4243.4449 3900 0.0090251709 2.4706119e-07 4244.5528 3910 0.0090276995 2.6073849e-07 4245.7136 3920 0.0090303862 2.7940938e-07 4246.9474 3930 0.0090332884 3.0492215e-07 4248.2805 3940 0.0090364872 3.4036714e-07 4249.7505 3950 0.0090401038 3.9124064e-07 4251.4133 3960 0.0090443343 4.6822852e-07 4253.3593 3970 0.0090495296 5.9498137e-07 4255.7504 3980 0.0090564177 8.3552398e-07 4258.9229 3990 0.0090669429 1.4384739e-06 4263.774 4000 0.0090904831 4.9111984e-06 4274.6331 4010 0.0092929124 8.3135371e-06 4368.0633 4020 0.0093414419 3.1334206e-06 4390.4447 4030 0.0093714047 3.1966251e-06 4404.2581 4040 0.0094176451 9.8265197e-06 4425.5788 4050 0.0097772862 4.2787238e-05 4591.3956 4060 0.010043914 5.0703357e-05 4714.2148 4070 0.010275503 5.9586189e-06 4820.8179 4080 0.010329372 6.4730027e-06 4845.5948 4090 0.010580719 3.2675549e-05 4961.1991 4100 0.01097933 4.1824022e-05 5144.3777 4110 0.011375225 4.4528389e-05 5326.1041 4120 0.011791986 4.4629128e-05 5517.1914 4130 0.012199057 3.8467532e-05 5703.6209 4140 0.012388718 1.6598211e-05 5790.3997 4150 0.012719145 2.6617697e-05 5941.4863 4160 0.013138874 3.9714695e-05 6133.2127 4170 0.013296898 5.7028372e-06 6205.3279 4180 0.013359491 1.0623338e-05 6233.8756 4190 0.013580279 4.9259166e-06 6334.5676 4200 0.013608204 1.5476759e-06 6347.2885 4210 0.013620408 9.4152281e-07 6352.8431 4220 0.013628594 7.0110358e-07 6356.5664 4230 0.01363499 5.7777895e-07 6359.474 4240 0.013640419 5.071712e-07 6361.941 4250 0.013645286 4.6571283e-07 6364.1515 4260 0.013649829 4.4320314e-07 6366.2145 4270 0.013654213 4.3508698e-07 6368.2055 4280 0.013658575 4.3986766e-07 6370.186 4290 0.013663045 4.5837677e-07 6372.2157 4300 0.013667773 4.9416073e-07 6374.363 4310 0.013672963 5.5535604e-07 6376.7211 4320 0.01367894 6.6021298e-07 6379.4372 4330 0.013686311 8.5526524e-07 6382.7882 4340 0.013696507 1.296644e-06 6387.4262 4350 0.013714701 2.9652221e-06 6395.7088 4360 0.013881439 3.5899661e-05 6471.6738 4370 0.014196617 3.1253608e-05 6615.1811 4380 0.014504048 7.0683429e-06 6755.0394 4390 0.014536871 1.4515319e-06 6769.9538 4400 0.014547629 7.6742092e-07 6774.8365 4410 0.01455401 5.1561918e-07 6777.7294 4420 0.014558528 3.8717171e-07 6779.7758 4430 0.014562024 3.1004583e-07 6781.3579 4440 0.014564879 2.5893679e-07 6782.6486 4450 0.014567296 2.2275131e-07 6783.7406 4460 0.014569397 1.9588676e-07 6784.6888 4470 0.014571258 1.7521879e-07 6785.5285 4480 0.014572934 1.5887218e-07 6786.2838 4490 0.014574461 1.4565562e-07 6786.9717 4500 0.014575867 1.3477717e-07 6787.6046 4510 0.014577173 1.2569059e-07 6788.1919 4520 0.014578394 1.1800737e-07 6788.741 4530 0.014579544 1.1144387e-07 6789.2576 4540 0.014580632 1.0578845e-07 6789.7464 4550 0.014581667 1.0088007e-07 6790.2111 4560 0.014582656 9.6594222e-08 6790.6548 4570 0.014583605 9.283317e-08 6791.0802 4580 0.014584518 8.9519251e-08 6791.4895 4590 0.0145854 8.6590045e-08 6791.8845 4600 0.014586254 8.3994895e-08 6792.267 4610 0.014587083 8.1692339e-08 6792.6383 4620 0.014587891 7.9648193e-08 6792.9997 4630 0.014588679 7.7834097e-08 6793.3523 4640 0.01458945 7.6226411e-08 6793.6971 4650 0.014590205 7.4805352e-08 6794.035 4660 0.014590948 7.3554327e-08 6794.3668 4670 0.014591678 7.2459408e-08 6794.6932 4680 0.014592398 7.1508917e-08 6795.015 4690 0.01459311 7.0693097e-08 6795.3328 4700 0.014593813 7.0003852e-08 6795.6471 4710 0.014594511 6.9434537e-08 6795.9585 4720 0.014595203 6.8979799e-08 6796.2676 4730 0.014595891 6.8635445e-08 6796.5748 4740 0.014596576 6.839835e-08 6796.8807 4750 0.01459726 6.8266383e-08 6797.1857 4760 0.014597942 6.823836e-08 6797.4903 4770 0.014598625 6.8314021e-08 6797.795 4780 0.014599309 6.849402e-08 6798.1003 4790 0.014599995 6.8779943e-08 6798.4065 4800 0.014600684 6.9174339e-08 6798.7143 4810 0.014601378 6.9680779e-08 6799.0241 4820 0.014602078 7.0303936e-08 6799.3364 4830 0.014602784 7.1049693e-08 6799.6517 4840 0.014603498 7.1925284e-08 6799.9707 4850 0.014604222 7.2939475e-08 6800.294 4860 0.014604956 7.4102791e-08 6800.6221 4870 0.014605703 7.5427802e-08 6800.9557 4880 0.014606464 7.6929481e-08 6801.2958 4890 0.014607241 7.8625665e-08 6801.643 4900 0.014608036 8.0537626e-08 6801.9983 4910 0.01460885 8.2690811e-08 6802.3627 4920 0.014609688 8.5115787e-08 6802.7374 4930 0.014610551 8.7849474e-08 6803.1237 4940 0.014611443 9.0936752e-08 6803.5231 4950 0.014612368 9.4432608e-08 6803.9372 4960 0.01461333 9.8405013e-08 6804.3681 4970 0.014614334 1.0293885e-07 6804.8181 4980 0.014615386 1.0814135e-07 6805.2899 4990 0.014616494 1.1414984e-07 6805.7869 5000 0.014617666 1.2114278e-07 6806.313 Loop time of 9.26846 on 4 procs for 5000 steps with 32000 atoms Performance: 0.006 ns/day, 4250.474 hours/ns, 539.464 timesteps/s 96.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6281 | 4.7789 | 5.1937 | 11.0 | 51.56 Neigh | 0.40488 | 0.41576 | 0.43895 | 2.1 | 4.49 Comm | 0.8478 | 1.2799 | 1.4349 | 22.1 | 13.81 Output | 0.0048099 | 0.016429 | 0.050251 | 15.2 | 0.18 Modify | 2.1042 | 2.1347 | 2.1706 | 1.6 | 23.03 Other | | 0.6427 | | | 6.93 Nlocal: 8000 ave 8033 max 7977 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 6061.25 ave 6085 max 6028 min Histogram: 1 0 0 0 0 1 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 144002 ave 144601 max 143596 min Histogram: 1 0 1 1 0 0 0 0 0 1 Total # of neighbors = 576008 Ave neighs/atom = 18.0003 Neighbor list builds = 67 Dangerous builds = 38 Total wall time: 0:00:09