#------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 3000 2.2.xyz id mol type q xs ys zs thermo 100 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25549962 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035283362 estimated relative force accuracy = 1.062548e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7260 1800 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.7 | 13.42 | 14.15 Mbytes Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz 0 2476.0156 5389.1365 18780.617 140505.98 1.42352 -18200.557 -18468.95 -19672.343 -1427.6121 -386.02412 604.53728 -303457.84 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 9.2963716e-06 1.5019201e-05 0.00070494763 100 22.725183 96.512205 -7519.0455 140505.98 1.42352 7810.5008 7728.8258 7017.8098 -154.81246 -5.7544452 62.400143 -317578.59 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -5.3567678 -4.8590338 9.2050911 200 7.5274808 53.221522 -7292.7526 140505.98 1.42352 7503.0437 7473.7111 6901.5031 -105.26144 12.655533 -0.94157605 -318002.7 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -5.4394666 -2.0838629 19.643186 300 7.7899149 32.274851 -7169.3135 140505.98 1.42352 7409.3244 7417.2875 6681.3286 -66.377214 14.134014 37.866195 -318148.56 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -10.84262 4.9439677 33.005582 400 6.4539894 31.441677 -7132.2149 140505.98 1.42352 7272.5251 7350.274 6773.8457 16.763718 -6.7480217 34.924915 -318245.61 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -2.2278253 -0.39932806 18.343329 500 2.7279884 15.145864 -7135.8717 140505.98 1.42352 7301.9617 7346.3931 6759.2602 -18.269559 -15.917888 26.98913 -318297.1 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -6.2492943 2.9331861 29.880119 600 2.5478803 13.378856 -7112.6793 140505.98 1.42352 7244.6762 7336.456 6756.9058 -14.704903 -25.847146 27.302551 -318318.2 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -2.3719544 3.3231316 28.896539 700 1.7328564 10.138785 -7055.9734 140505.98 1.42352 7166.9699 7314.9318 6686.0184 -8.1356501 -56.436671 9.5543919 -318329.34 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.32784709 2.9759654 26.187787 800 1.2415774 9.0382732 -7053.1606 140505.98 1.42352 7165.5395 7287.8937 6706.0486 -4.3433501 -80.05368 -1.144914 -318336.88 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 3.6947451 5.4060247 17.770775 900 5.2700318 15.800973 -7036.7958 140505.98 1.42352 7170.4233 7261.6614 6678.3026 -10.609874 -82.686531 -14.357413 -318346.04 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.1221304 4.3396572 16.002681 1000 1.8062283 11.082412 -6975.6855 140505.98 1.42352 7132.5743 7228.0309 6566.4514 1.9393308 -120.64784 -28.436118 -318359.18 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 3.4445197 3.653539 18.992147 1100 0.87746603 4.6706008 -6955.0585 140505.98 1.42352 7122.3811 7189.8819 6552.9124 1.0926105 -112.13951 -36.442397 -318364.7 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 2.4903062 3.5674672 16.462193 1200 2.440401 10.451825 -6941.7555 140505.98 1.42352 7123.0071 7181.9633 6520.2962 20.651898 -103.90357 -38.952572 -318370.53 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.5904479 -0.76026183 11.956104 1300 0.75093731 5.0401492 -6931.4412 140505.98 1.42352 7107.7792 7164.4408 6522.1037 4.7323023 -125.74589 -44.13955 -318376.51 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 3.6848472 2.803456 10.135051 1400 0.22371275 1.5296947 -6919.5049 140505.98 1.42352 7098.6013 7153.8983 6506.0151 -2.6619802 -135.17333 -43.060827 -318377.69 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 2.9721013 2.4251994 10.197818 1500 0.58862333 3.9408602 -6894.1586 140505.98 1.42352 7085.842 7122.5904 6474.0433 -18.372601 -127.3603 -50.154897 -318378.36 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 2.0353453 2.9926167 5.7765273 1600 1.2009577 4.849903 -6848.3845 140505.98 1.42352 7049.8686 7071.023 6424.2618 -32.153016 -130.40223 -44.044882 -318380 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 0.80095999 2.5686298 3.5159877 1700 0.2293287 1.701207 -6860.8548 140505.98 1.42352 7056.9285 7087.5911 6438.0448 -28.777019 -131.56082 -39.31821 -318380.8 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 1.0663685 1.9894506 0.97908599 1800 1.7866278 14.215756 -6859.677 140505.98 1.42352 7058.799 7084.5035 6435.7286 -60.228705 -106.46953 -14.689446 -318388.52 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -4.6159729 5.0156179 -4.2702869 1900 0.51111886 4.2628066 -6831.0031 140505.98 1.42352 7018.4384 7064.0555 6410.5154 -70.997271 -109.23571 -10.886142 -318394.28 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.53696945 5.1575902 -1.1550384 2000 1.0277596 6.3689644 -6842.1896 140505.98 1.42352 7009.0845 7078.4381 6439.0463 -56.413446 -101.19759 -15.470104 -318400.82 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.74159643 2.4397971 -4.0932967 2100 0.65987545 3.6583268 -6830.1341 140505.98 1.42352 6988.7662 7073.7558 6427.8802 -34.973521 -91.948163 10.111448 -318404.91 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.35051656 1.9303189 -1.4552707 2200 0.93703448 4.56279 -6827.0748 140505.98 1.42352 6974.181 7081.7948 6425.2485 -40.454621 -79.862288 11.758666 -318405.77 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.95515972 1.5639905 -0.7752713 2300 0.87742439 4.2659062 -6826.4623 140505.98 1.42352 6980.7113 7075.9712 6422.7044 -36.778069 -91.193708 11.849487 -318407.64 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.085092117 1.3855719 -1.1120136 2400 0.23159093 1.8373567 -6824.5305 140505.98 1.42352 6973.4963 7076.9467 6423.1486 -44.429702 -88.625565 9.1147277 -318408.4 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 0.30037736 1.6376111 -0.12280282 2500 0.35120547 2.393211 -6823.3708 140505.98 1.42352 6975.894 7072.7061 6421.5124 -42.22689 -87.969457 7.0346534 -318408.75 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.34150654 0.52417491 -0.75730368 2573 0.1792579 0.96680796 -6820.6894 140505.98 1.42352 6970.0426 7069.8526 6422.173 -44.490443 -88.778565 10.855089 -318408.95 36.8271 36.8271 103.6 1.5707963 1.5707963 1.5707963 -0.62811104 0.67011824 0.0055287019 Loop time of 49.7936 on 32 procs for 2573 steps with 10721 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -303457.836154721 -318408.946991297 -318408.946304149 Force two-norm initial, final = 5389.1365 0.96680796 Force max component initial, final = 2476.0156 0.1792579 Final line search alpha, max atom move = 0.0014842461 0.00026606284 Iterations, force evaluations = 2573 4271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0883 | 19.417 | 32.551 | 201.8 | 38.99 Bond | 0.0034232 | 0.066593 | 0.11527 | 14.3 | 0.13 Kspace | 13.724 | 27.05 | 41.626 | 172.5 | 54.32 Neigh | 0.49107 | 0.49442 | 0.49799 | 0.4 | 0.99 Comm | 1.7556 | 2.2727 | 2.5831 | 14.6 | 4.56 Output | 0.011689 | 0.011716 | 0.012181 | 0.1 | 0.02 Modify | 0.0042508 | 0.0093274 | 0.019742 | 4.4 | 0.02 Other | | 0.4721 | | | 0.95 Nlocal: 335.031 ave 441 max 160 min Histogram: 8 0 0 0 1 1 5 1 6 10 Nghost: 6433.41 ave 7929 max 4466 min Histogram: 8 0 0 0 8 0 0 4 3 9 Neighs: 159277 ave 241294 max 38320 min Histogram: 8 0 0 0 2 4 2 0 7 9 Total # of neighbors = 5096850 Ave neighs/atom = 475.40808 Ave special neighs/atom = 1.6069397 Neighbor list builds = 45 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out