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 1 by 1 MPI processor grid mass 1 28.0855 create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.00282311 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) = 10.89 | 10.89 | 10.89 Mbytes Step Time Dt f_fel 0 0 4.98128e-05 0 10 0.00030141297 7.4132113e-06 143.83504 20 0.00035951427 6.0316944e-06 171.53673 30 0.00057458971 3.5117251e-05 274.07596 40 0.00086591312 5.8243334e-06 412.87446 50 0.00090045701 2.1026443e-06 429.31458 60 0.00091828462 1.5368285e-06 437.79421 70 0.00093305888 1.4643253e-06 444.81982 80 0.00094860749 1.7487528e-06 452.21378 90 0.00097032161 3.0786693e-06 462.54244 100 0.0010787914 4.9354535e-05 514.16832 110 0.0012080771 2.321306e-06 575.68374 120 0.0012239682 1.0510328e-06 583.23471 130 0.0012325497 6.8272619e-07 587.30872 140 0.0012385196 5.1205819e-07 590.14077 150 0.001243165 4.1524338e-07 592.34294 160 0.0012470201 3.5380824e-07 594.1694 170 0.0012503578 3.1203776e-07 595.74992 180 0.0012533367 2.8236408e-07 597.15986 190 0.0012560575 2.6071908e-07 598.44711 200 0.0012585888 2.4474123e-07 599.64431 210 0.0012609803 2.3298466e-07 600.77504 220 0.0012632696 2.2453464e-07 601.85726 230 0.0012654871 2.1880713e-07 602.90531 240 0.0012676582 2.1543942e-07 603.93128 250 0.0012698054 2.1422997e-07 604.94591 260 0.0012719499 2.1510772e-07 605.95925 270 0.0012741128 2.1812163e-07 606.98126 280 0.0012763159 2.2344765e-07 608.02243 290 0.0012785839 2.3141489e-07 609.09436 300 0.0012809453 2.425587e-07 610.21066 310 0.0012834353 2.577174e-07 611.38806 320 0.0012860996 2.7820843e-07 612.64822 330 0.0012890001 3.0616141e-07 614.02061 340 0.0012922261 3.4518994e-07 615.54764 350 0.0012959145 4.0187423e-07 617.29438 360 0.0013002933 4.894618e-07 619.36917 370 0.0013057872 6.3886828e-07 621.97388 380 0.0013133355 9.4153332e-07 625.55502 390 0.0013257779 1.8246429e-06 631.46263 400 0.0013651328 1.4820738e-05 650.16503 410 0.0016916358 4.5528312e-05 805.3327 420 0.0020836696 2.6189823e-05 991.45963 430 0.002192113 5.1312984e-06 1042.8979 440 0.0022530638 1.1643276e-05 1071.7967 450 0.0025312898 1.5833134e-05 1203.6961 460 0.0028677695 3.9078523e-05 1363.0792 470 0.0032653301 3.9299497e-05 1551.2027 480 0.0036647478 4.1100578e-05 1739.9906 490 0.0040772194 3.6017871e-05 1934.7262 500 0.004246426 1.1620229e-05 2014.5366 510 0.0045410379 2.1151987e-05 2153.4172 520 0.0048951987 4.2067206e-05 2320.2216 530 0.0051251181 5.9152255e-06 2428.4156 540 0.0051740847 5.0188036e-06 2451.4388 550 0.0053207575 4.1618335e-05 2520.4067 560 0.0054412772 2.3641932e-06 2577.0541 570 0.005457552 1.0847369e-06 2584.6937 580 0.0054664476 7.1198746e-07 2588.8658 590 0.0054726999 5.3933302e-07 2591.796 600 0.0054776139 4.4178461e-07 2594.0976 610 0.0054817341 3.8039473e-07 2596.0263 620 0.0054853401 3.3924667e-07 2597.7135 630 0.0054885957 3.1069211e-07 2599.2361 640 0.0054916066 2.9064829e-07 2600.6439 650 0.0054944462 2.7678405e-07 2601.9712 660 0.0054971697 2.6772348e-07 2603.244 670 0.0054998211 2.6266505e-07 2604.4829 680 0.0055024383 2.6119265e-07 2605.7058 690 0.0055050563 2.6318733e-07 2606.929 700 0.0055077103 2.6880326e-07 2608.1691 710 0.0055104383 2.7849814e-07 2609.4439 720 0.0055132846 2.9313007e-07 2610.7742 730 0.0055163044 3.141612e-07 2612.186 740 0.0055195719 3.4406726e-07 2613.714 750 0.0055231932 3.8719688e-07 2615.4081 760 0.0055273329 4.5174267e-07 2617.3455 770 0.0055322712 5.5490406e-07 2619.6579 780 0.0055385515 7.3934538e-07 2622.6004 790 0.0055474645 1.1452909e-06 2626.7792 800 0.0055635927 2.6160295e-06 2634.3465 810 0.0057044835 3.9642931e-05 2700.5132 820 0.0060307501 2.9394558e-05 2853.6539 830 0.0063374404 8.5188148e-06 2997.4768 840 0.0063740052 1.4828325e-06 3014.6052 850 0.0063848364 7.5985425e-07 3019.6727 860 0.0063911095 5.0258852e-07 3022.6045 870 0.0063954921 3.7335256e-07 3024.6508 880 0.0063988506 2.9643864e-07 3026.2175 890 0.0064015712 2.4575869e-07 3027.4855 900 0.0064038584 2.1001191e-07 3028.5506 910 0.0064058333 1.8353805e-07 3029.4694 920 0.006407573 1.6320008e-07 3030.2782 930 0.0064091297 1.4712417e-07 3031.0014 940 0.0064105403 1.3412445e-07 3031.6562 950 0.0064118317 1.2341509e-07 3032.2552 960 0.0064130243 1.1445544e-07 3032.808 970 0.0064141337 1.0686175e-07 3033.3219 980 0.0064151722 1.0035437e-07 3033.8027 990 0.0064161498 9.4724852e-08 3034.2549 1000 0.0064170744 8.9814769e-08 3034.6824 1010 0.0064179527 8.5501639e-08 3035.0882 1020 0.0064187902 8.1689338e-08 3035.475 1030 0.0064195915 7.8301418e-08 3035.8449 1040 0.0064203606 7.5276356e-08 3036.1997 1050 0.0064211009 7.2564109e-08 3036.541 1060 0.0064218154 7.0123584e-08 3036.8703 1070 0.0064225065 6.7920744e-08 3037.1886 1080 0.0064231766 6.5927178e-08 3037.4971 1090 0.0064238276 6.4119002e-08 3037.7967 1100 0.0064244613 6.2476011e-08 3038.0882 1110 0.0064250792 6.0981016e-08 3038.3724 1120 0.0064256828 5.9619315e-08 3038.6498 1130 0.0064262733 5.8378279e-08 3038.9212 1140 0.0064268519 5.7247013e-08 3039.1869 1150 0.0064274196 5.6216088e-08 3039.4476 1160 0.0064279775 5.5277318e-08 3039.7037 1170 0.0064285264 5.4423582e-08 3039.9556 1180 0.006429067 5.3648672e-08 3040.2036 1190 0.0064296003 5.294717e-08 3040.4482 1200 0.0064301269 5.2314351e-08 3040.6897 1210 0.0064306474 5.1746091e-08 3040.9283 1220 0.0064311625 5.1238802e-08 3041.1644 1230 0.0064316729 5.0789368e-08 3041.3983 1240 0.0064321789 5.0395101e-08 3041.6301 1250 0.0064326813 5.0053692e-08 3041.8603 1260 0.0064331805 4.9763183e-08 3042.0889 1270 0.006433677 4.9521937e-08 3042.3163 1280 0.0064341713 4.9328614e-08 3042.5427 1290 0.0064346639 4.9182151e-08 3042.7682 1300 0.0064351552 4.9081752e-08 3042.9931 1310 0.0064356458 4.9026872e-08 3043.2177 1320 0.006436136 4.9017214e-08 3043.4421 1330 0.0064366262 4.9052721e-08 3043.6666 1340 0.0064371171 4.9133581e-08 3043.8912 1350 0.006437609 4.9260223e-08 3044.1164 1360 0.0064381023 4.9433327e-08 3044.3422 1370 0.0064385976 4.9653831e-08 3044.569 1380 0.0064390953 4.9922944e-08 3044.7968 1390 0.0064395959 5.0242164e-08 3045.0261 1400 0.0064401 5.0613297e-08 3045.2568 1410 0.006440608 5.1038483e-08 3045.4895 1420 0.0064411205 5.1520228e-08 3045.7242 1430 0.0064416381 5.2061443e-08 3045.9613 1440 0.0064421614 5.2665486e-08 3046.201 1450 0.006442691 5.3336219e-08 3046.4437 1460 0.0064432276 5.4078074e-08 3046.6896 1470 0.006443772 5.4896126e-08 3046.9392 1480 0.0064443249 5.5796191e-08 3047.1927 1490 0.0064448873 5.6784937e-08 3047.4506 1500 0.0064454599 5.7870017e-08 3047.7132 1510 0.0064460439 5.9060235e-08 3047.9812 1520 0.0064466403 6.0365742e-08 3048.2549 1530 0.0064472503 6.1798287e-08 3048.5349 1540 0.0064478752 6.337151e-08 3048.822 1550 0.0064485166 6.5101323e-08 3049.1166 1560 0.006449176 6.7006371e-08 3049.4197 1570 0.0064498554 6.9108623e-08 3049.732 1580 0.0064505567 7.1434118e-08 3050.0546 1590 0.0064512824 7.4013931e-08 3050.3885 1600 0.0064520352 7.6885409e-08 3050.7351 1610 0.0064528182 8.0093813e-08 3051.0957 1620 0.006453635 8.3694486e-08 3051.472 1630 0.0064544898 8.7755778e-08 3051.8661 1640 0.0064553876 9.2363047e-08 3052.2802 1650 0.0064563343 9.7624226e-08 3052.7171 1660 0.0064573371 1.0367771e-07 3053.1801 1670 0.0064584046 1.1070379e-07 3053.6733 1680 0.0064595476 1.1894157e-07 3054.2017 1690 0.0064607796 1.2871484e-07 3054.7716 1700 0.0064621178 1.4047265e-07 3055.391 1710 0.0064635847 1.5485559e-07 3056.0705 1720 0.0064652106 1.7280864e-07 3056.8241 1730 0.0064670371 1.9578361e-07 3057.6713 1740 0.0064691241 2.261258e-07 3058.6401 1750 0.0064715615 2.6787347e-07 3059.7724 1760 0.0064744931 3.2858822e-07 3061.1353 1770 0.0064781697 4.2416554e-07 3062.8461 1780 0.0064830857 5.9426003e-07 3065.1356 1790 0.0064904338 9.7042692e-07 3068.5608 1800 0.006504521 2.3570057e-06 3075.1339 1810 0.0066489551 2.5350137e-05 3142.596 1820 0.0067263358 2.0982567e-06 3178.7218 1830 0.0067413263 1.0389873e-06 3185.7117 1840 0.0067499639 7.021379e-07 3189.736 1850 0.0067561793 5.4125252e-07 3192.6298 1860 0.00676114 4.4920623e-07 3194.938 1870 0.0067653505 3.911598e-07 3196.8961 1880 0.0067690759 3.5254253e-07 3198.6279 1890 0.0067724748 3.2626983e-07 3200.2074 1900 0.0067756518 3.0855768e-07 3201.6834 1910 0.0067786819 2.9728199e-07 3203.0908 1920 0.0067816236 2.9125633e-07 3204.457 1930 0.0067845263 2.8989566e-07 3205.8049 1940 0.0067874357 2.9306921e-07 3207.156 1950 0.0067903982 3.0106889e-07 3208.5318 1960 0.006793465 3.1467844e-07 3209.9563 1970 0.0067966982 3.3537556e-07 3211.4583 1980 0.0068001793 3.6577201e-07 3213.0759 1990 0.0068040239 4.1056728e-07 3214.863 2000 0.0068084116 4.7878365e-07 3216.9034 2010 0.0068136505 5.897605e-07 3219.3409 2020 0.0068203489 7.9292336e-07 3222.4591 2030 0.0068300039 1.259738e-06 3226.9568 2040 0.0068484332 3.1869606e-06 3235.5484 2050 0.00704302 3.1308435e-05 3326.3332 2060 0.0073582601 1.9393034e-05 3473.3099 2070 0.0076291992 6.1118973e-06 3599.5265 2080 0.0076591273 1.397136e-06 3613.4525 2090 0.0076695786 7.5324795e-07 3618.31 2100 0.0076758692 5.1095756e-07 3621.2308 2110 0.0076803593 3.8613872e-07 3623.3137 2120 0.0076838539 3.1077232e-07 3624.9334 2130 0.0076867208 2.6065521e-07 3626.2611 2140 0.0076891581 2.2509342e-07 3627.3889 2150 0.007691284 1.9865679e-07 3628.372 2160 0.0076931748 1.7830513e-07 3629.2457 2170 0.0076948825 1.6220815e-07 3630.0343 2180 0.0076964439 1.4920028e-07 3630.7548 2190 0.0076978861 1.3850522e-07 3631.42 2200 0.0076992297 1.2958672e-07 3632.0393 2210 0.0077004907 1.2206289e-07 3632.6203 2220 0.0077016817 1.1565477e-07 3633.1687 2230 0.0077028128 1.1015407e-07 3633.6892 2240 0.0077038924 1.0540234e-07 3634.1859 2250 0.0077049274 1.0127711e-07 3634.6618 2260 0.0077059236 9.7682361e-08 3635.1197 2270 0.0077068859 9.454193e-08 3635.5619 2280 0.0077078187 9.1794781e-08 3635.9903 2290 0.0077087255 8.9391579e-08 3636.4067 2300 0.0077096098 8.7292175e-08 3636.8125 2310 0.0077104742 8.5463727e-08 3637.2092 2320 0.0077113216 8.3879281e-08 3637.598 2330 0.007712154 8.2516693e-08 3637.9798 2340 0.0077129738 8.1357804e-08 3638.3557 2350 0.0077137829 8.0387796e-08 3638.7267 2360 0.0077145831 7.9594705e-08 3639.0935 2370 0.0077153761 7.8969036e-08 3639.457 2380 0.0077161635 7.8503481e-08 3639.8178 2390 0.007716947 7.8192701e-08 3640.1769 2400 0.0077177281 7.8033171e-08 3640.5348 2410 0.0077185083 7.8023089e-08 3640.8923 2420 0.007719289 7.8162318e-08 3641.25 2430 0.0077200718 7.8452384e-08 3641.6087 2440 0.0077208582 7.8896522e-08 3641.9691 2450 0.0077216498 7.9499759e-08 3642.3318 2460 0.0077224481 8.026906e-08 3642.6977 2470 0.0077232549 8.1213529e-08 3643.0675 2480 0.0077240719 8.2344683e-08 3643.442 2490 0.0077249012 8.3676812e-08 3643.8222 2500 0.0077257448 8.5227445e-08 3644.209 2510 0.0077266049 8.7017961e-08 3644.6035 2520 0.0077274841 8.9074372e-08 3645.0068 2530 0.0077283852 9.1428349e-08 3645.4203 2540 0.0077293113 9.4118559e-08 3645.8454 2550 0.0077302659 9.7192441e-08 3646.2837 2560 0.0077312533 1.0070857e-07 3646.7372 2570 0.0077322781 1.0473987e-07 3647.208 2580 0.0077333458 1.0937801e-07 3647.6987 2590 0.007734463 1.1473957e-07 3648.2124 2600 0.0077356377 1.2097481e-07 3648.7528 2610 0.0077368793 1.2828037e-07 3649.3242 2620 0.0077381998 1.3691837e-07 3649.9322 2630 0.0077396139 1.4724543e-07 3650.5836 2640 0.0077411406 1.5975888e-07 3651.2873 2650 0.0077428048 1.7517253e-07 3652.0548 2660 0.0077446398 1.9454711e-07 3652.9016 2670 0.0077466922 2.1952673e-07 3653.8493 2680 0.0077490288 2.5279733e-07 3654.929 2690 0.0077517515 2.9905194e-07 3656.188 2700 0.0077550252 3.6725589e-07 3657.7029 2710 0.0077591434 4.7681009e-07 3659.6101 2720 0.0077647038 6.7839241e-07 3662.1874 2730 0.007773234 1.1552111e-06 3666.1446 2740 0.0077911374 3.3406902e-06 3674.458 2750 0.0079702 8.4184292e-06 3757.6696 2760 0.008006114 1.4496754e-06 3774.3449 2770 0.0080166835 7.3926386e-07 3779.2462 2780 0.0080227734 4.8640717e-07 3782.0672 2790 0.0080270055 3.5945058e-07 3784.0255 2800 0.0080302318 2.8394384e-07 3785.517 2810 0.008032832 2.3422206e-07 3786.7179 2820 0.0080350072 1.9916814e-07 3787.7215 2830 0.0080368761 1.7321525e-07 3788.5831 2840 0.0080385144 1.5327931e-07 3789.3377 2850 0.0080399734 1.3751893e-07 3790.0091 2860 0.0080412891 1.2476931e-07 3790.6141 2870 0.0080424879 1.1425897e-07 3791.1649 2880 0.0080435897 1.0545738e-07 3791.6707 2890 0.0080446097 9.7988142e-08 3792.1386 2900 0.0080455599 9.1577084e-08 3792.5741 2910 0.00804645 8.6019912e-08 3792.9818 2920 0.0080472879 8.1161402e-08 3793.3653 2930 0.0080480798 7.6881575e-08 3793.7275 2940 0.0080488311 7.3086284e-08 3794.0709 2950 0.0080495465 6.9700651e-08 3794.3977 2960 0.0080502295 6.666441e-08 3794.7094 2970 0.0080508836 6.3928523e-08 3795.0078 2980 0.0080515116 6.1452701e-08 3795.2941 2990 0.0080521158 5.9203545e-08 3795.5694 3000 0.0080526985 5.7153146e-08 3795.8346 3010 0.0080532614 5.5278009e-08 3796.0908 3020 0.0080538063 5.3558217e-08 3796.3386 3030 0.0080543347 5.1976785e-08 3796.5788 3040 0.0080548478 5.051914e-08 3796.8119 3050 0.0080553469 4.9172716e-08 3797.0385 3060 0.0080558329 4.7926619e-08 3797.2591 3070 0.0080563069 4.6771366e-08 3797.4741 3080 0.0080567697 4.5698662e-08 3797.6839 3090 0.0080572222 4.4701228e-08 3797.8889 3100 0.0080576649 4.3772647e-08 3798.0895 3110 0.0080580987 4.2907247e-08 3798.2858 3120 0.0080585241 4.2099999e-08 3798.4784 3130 0.0080589417 4.1346425e-08 3798.6672 3140 0.0080593519 4.0642535e-08 3798.8527 3150 0.0080597554 3.9984758e-08 3799.0351 3160 0.0080601524 3.9369895e-08 3799.2145 3170 0.0080605435 3.8795073e-08 3799.3911 3180 0.008060929 3.8257705e-08 3799.5651 3190 0.0080613093 3.7755461e-08 3799.7368 3200 0.0080616847 3.7286239e-08 3799.9062 3210 0.0080620556 3.6848135e-08 3800.0734 3220 0.0080624222 3.6439432e-08 3800.2387 3230 0.0080627848 3.6058573e-08 3800.4022 3240 0.0080631438 3.5704146e-08 3800.564 3250 0.0080634994 3.5374876e-08 3800.7241 3260 0.0080638517 3.5069606e-08 3800.8828 3270 0.0080642011 3.4787289e-08 3801.0402 3280 0.0080645478 3.4526978e-08 3801.1962 3290 0.008064892 3.4287819e-08 3801.3511 3300 0.0080652339 3.4069042e-08 3801.505 3310 0.0080655736 3.3869955e-08 3801.6578 3320 0.0080659115 3.368994e-08 3801.8098 3330 0.0080662477 3.3528444e-08 3801.961 3340 0.0080665823 3.3384981e-08 3802.1115 3350 0.0080669156 3.3259123e-08 3802.2613 3360 0.0080672476 3.3150499e-08 3802.4106 3370 0.0080675787 3.305879e-08 3802.5594 3380 0.008067909 3.2983732e-08 3802.7078 3390 0.0080682385 3.2925108e-08 3802.8559 3400 0.0080685676 3.288275e-08 3803.0038 3410 0.0080688963 3.2856537e-08 3803.1515 3420 0.0080692248 3.2846395e-08 3803.2991 3430 0.0080695532 3.2852293e-08 3803.4466 3440 0.0080698819 3.2874247e-08 3803.5943 3450 0.0080702108 3.2912319e-08 3803.742 3460 0.0080705401 3.2966617e-08 3803.89 3470 0.0080708701 3.3037293e-08 3804.0382 3480 0.0080712008 3.312455e-08 3804.1868 3490 0.0080715325 3.3228638e-08 3804.3358 3500 0.0080718653 3.3349858e-08 3804.4853 3510 0.0080721995 3.3488567e-08 3804.6355 3520 0.008072535 3.3645172e-08 3804.7862 3530 0.0080728723 3.3820145e-08 3804.9378 3540 0.0080732113 3.4014016e-08 3805.0901 3550 0.0080735524 3.4227383e-08 3805.2434 3560 0.0080738957 3.4460914e-08 3805.3977 3570 0.0080742414 3.4715354e-08 3805.5532 3580 0.0080745898 3.4991532e-08 3805.7098 3590 0.0080749411 3.5290364e-08 3805.8677 3600 0.0080752954 3.5612865e-08 3806.0271 3610 0.0080756531 3.5960156e-08 3806.188 3620 0.0080760143 3.6333475e-08 3806.3505 3630 0.0080763794 3.6734187e-08 3806.5148 3640 0.0080767487 3.7163802e-08 3806.681 3650 0.0080771224 3.7623985e-08 3806.8492 3660 0.0080775008 3.8116577e-08 3807.0196 3670 0.0080778843 3.8643614e-08 3807.1924 3680 0.0080782733 3.9207349e-08 3807.3676 3690 0.008078668 3.9810283e-08 3807.5455 3700 0.008079069 4.0455191e-08 3807.7262 3710 0.0080794766 4.114516e-08 3807.91 3720 0.0080798913 4.1883634e-08 3808.0971 3730 0.0080803137 4.2674459e-08 3808.2877 3740 0.0080807442 4.3521941e-08 3808.482 3750 0.0080811834 4.4430917e-08 3808.6803 3760 0.0080816321 4.5406834e-08 3808.883 3770 0.0080820908 4.6455843e-08 3809.0902 3780 0.0080825604 4.7584918e-08 3809.3025 3790 0.0080830416 4.8801987e-08 3809.5201 3800 0.0080835355 5.0116105e-08 3809.7436 3810 0.0080840429 5.1537653e-08 3809.9733 3820 0.0080845652 5.3078583e-08 3810.2097 3830 0.0080851034 5.4752728e-08 3810.4535 3840 0.008085659 5.6576175e-08 3810.7054 3850 0.0080862335 5.8567743e-08 3810.9659 3860 0.0080868289 6.0749572e-08 3811.236 3870 0.008087447 6.3147889e-08 3811.5166 3880 0.0080880901 6.5793981e-08 3811.8087 3890 0.008088761 6.8725458e-08 3812.1136 3900 0.0080894626 7.1987928e-08 3812.4327 3910 0.0080901986 7.5637206e-08 3812.7675 3920 0.008090973 7.9742316e-08 3813.1201 3930 0.0080917909 8.4389592e-08 3813.4926 3940 0.008092658 8.9688414e-08 3813.8879 3950 0.0080935816 9.5779352e-08 3814.3091 3960 0.0080945703 1.0284601e-07 3814.7604 3970 0.0080956349 1.1113264e-07 3815.2467 3980 0.0080967891 1.2097115e-07 3815.7742 3990 0.0080980502 1.3282379e-07 3816.3511 4000 0.0080994413 1.4735308e-07 3816.9878 4010 0.0081009931 1.6554202e-07 3817.6987 4020 0.0081027486 1.8891116e-07 3818.5035 4030 0.0081047696 2.1993774e-07 3819.4308 4040 0.0081071501 2.6293325e-07 3820.524 4050 0.0081100418 3.2608623e-07 3821.8531 4060 0.0081137136 4.2695471e-07 3823.5422 4070 0.0081187073 6.1068659e-07 3825.8415 4080 0.0081263808 1.0353843e-06 3829.3781 4090 0.0081421033 2.8175459e-06 3836.6316 4100 0.0083319479 3.0660994e-05 3924.296 4110 0.0086521081 2.4031675e-05 4072.0381 4120 0.0089367803 5.8263834e-06 4203.2922 4130 0.0089679114 1.6262217e-06 4217.6293 4140 0.0089805825 9.6546502e-07 4223.4594 4150 0.0089889356 7.1159925e-07 4227.3001 4160 0.0089954101 5.8311893e-07 4230.2754 4170 0.0090008803 5.1000973e-07 4232.7881 4180 0.0090057682 4.6713078e-07 4235.0326 4190 0.0090103206 4.4370361e-07 4237.1225 4200 0.0090147071 4.3491502e-07 4239.1361 4210 0.0090190645 4.3912951e-07 4241.1362 4220 0.0090235243 4.570826e-07 4243.1834 4230 0.0090282367 4.9222468e-07 4245.3469 4240 0.0090334045 5.5254852e-07 4247.72 4250 0.0090393478 6.5600428e-07 4250.4502 4260 0.0090466656 8.4827393e-07 4253.8133 4270 0.0090567641 1.2818738e-06 4258.457 4280 0.0090746835 2.9033891e-06 4266.7027 4290 0.0092346752 2.9451638e-05 4340.3839 4300 0.0093466586 4.9023913e-06 4391.9319 4310 0.0093992941 7.8400922e-06 4416.149 4320 0.0097053159 4.3362296e-05 4556.9393 4330 0.010037349 4.9648086e-05 4709.5604 4340 0.010297354 8.8232096e-06 4828.9697 4350 0.010503113 4.4016316e-05 4923.4016 4360 0.010926633 4.2142313e-05 5117.622 4370 0.011318805 4.0285407e-05 5297.2575 4380 0.011746199 4.3755472e-05 5492.8047 4390 0.012044606 2.1150168e-05 5629.1924 4400 0.01231664 7.0784321e-06 5753.4243 4410 0.01236554 3.954763e-06 5775.7358 4420 0.012415 8.8450437e-06 5798.2999 4430 0.012723996 3.6113036e-05 5939.2622 4440 0.013109261 4.5827638e-05 6114.8493 4450 0.013251276 2.6649019e-06 6179.5172 4460 0.013269544 1.2200106e-06 6187.8251 4470 0.013279619 8.155501e-07 6192.4028 4480 0.013286853 6.3300974e-07 6195.6879 4490 0.01329269 5.3347649e-07 6198.3373 4500 0.013297735 4.7451627e-07 6200.6261 4510 0.013302306 4.392029e-07 6202.6992 4520 0.013306599 4.1982963e-07 6204.6461 4530 0.013310757 4.1285331e-07 6206.5311 4540 0.013314895 4.1710029e-07 6208.4074 4550 0.013319128 4.3324769e-07 6210.3267 4560 0.013323586 4.6410935e-07 6212.348 4570 0.013328439 5.1597347e-07 6214.5493 4580 0.01333395 6.0235495e-07 6217.0498 4590 0.013340584 7.5537668e-07 6220.0613 4600 0.013349342 1.0699582e-06 6224.0388 4610 0.013363183 1.98365e-06 6230.3293 4620 0.013404081 1.4367775e-05 6248.9319 4630 0.013593325 3.787203e-06 6335.0239 4640 0.01361833 1.6441528e-06 6346.3866 4650 0.013632159 1.1592769e-06 6352.6667 4660 0.013642828 9.8623051e-07 6357.5101 4670 0.013652418 9.4451692e-07 6361.8626 4680 0.013662041 1.0034733e-06 6366.2295 4690 0.013672824 1.2061779e-06 6371.1243 4700 0.013686941 1.780995e-06 6377.5343 4710 0.013713088 4.7634009e-06 6389.4131 4720 0.013968014 3.9765415e-05 6505.2802 4730 0.014228787 6.2632217e-06 6623.7185 4740 0.014278333 4.7934169e-06 6646.2018 4750 0.014382212 5.1069055e-05 6693.3424 4760 0.014525205 2.0381123e-06 6758.2178 4770 0.014538504 8.2250651e-07 6764.2412 4780 0.014544984 4.9114353e-07 6767.1723 4790 0.014549144 3.4212232e-07 6769.0518 4800 0.014552156 2.589287e-07 6770.4109 4810 0.014554491 2.0641662e-07 6771.4633 4820 0.014556384 1.7052382e-07 6772.315 4830 0.014557966 1.4457875e-07 6773.0262 4840 0.014559319 1.250293e-07 6773.6339 4850 0.014560498 1.09819e-07 6774.1626 4860 0.014561539 9.7678962e-08 6774.629 4870 0.01456247 8.7785899e-08 6775.0453 4880 0.01456331 7.9583482e-08 6775.4205 4890 0.014564074 7.2682934e-08 6775.7613 4900 0.014564773 6.6804784e-08 6776.0732 4910 0.014565418 6.1743238e-08 6776.3601 4920 0.014566015 5.7343571e-08 6776.6256 4930 0.014566571 5.3487327e-08 6776.8723 4940 0.01456709 5.0082359e-08 6777.1026 4950 0.014567577 4.7055963e-08 6777.3183 4960 0.014568035 4.4350048e-08 6777.521 4970 0.014568467 4.1917669e-08 6777.712 4980 0.014568876 3.9720495e-08 6777.8926 4990 0.014569265 3.7726941e-08 6778.0636 5000 0.014569634 3.5910753e-08 6778.2261 Loop time of 24.155 on 1 procs for 5000 steps with 32000 atoms Performance: 0.001 ns/day, 37368.951 hours/ns, 206.996 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.795 | 15.795 | 15.795 | 0.0 | 65.39 Neigh | 1.5182 | 1.5182 | 1.5182 | 0.0 | 6.29 Comm | 0.58555 | 0.58555 | 0.58555 | 0.0 | 2.42 Output | 0.0064323 | 0.0064323 | 0.0064323 | 0.0 | 0.03 Modify | 5.619 | 5.619 | 5.619 | 0.0 | 23.26 Other | | 0.6313 | | | 2.61 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13556 ave 13556 max 13556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576016 ave 576016 max 576016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576016 Ave neighs/atom = 18.0005 Neighbor list builds = 68 Dangerous builds = 42 Total wall time: 0:00:24