#------------------------------------------------------------------------------- # 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 = 0.0384 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2550303 grid = 36 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0036863798 estimated relative force accuracy = 1.1101423e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11000 3888 generated 0 of 28 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 = 7 5 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) = 14.36 | 14.65 | 15.07 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 1418.5784 4531.5874 11760.51 143340.91 1.3114365 -12403.49 -12076.63 -10801.41 798.87114 796.46587 -717.69351 -350465.07 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -0.093925262 -0.11852427 659.33205 100 51.353716 110.36368 -12606.769 143340.91 1.3114365 11714.59 12140.489 13965.229 -14.354739 -110.32786 46.256904 -363607.42 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.5981432 2.9027081 -11.521847 200 24.373158 70.89922 -12746.193 143340.91 1.3114365 11585.783 12236.035 14416.761 -109.55335 8.1587111 -12.68157 -364120.5 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.7532276 -2.6723606 -2.8579945 300 11.053004 47.576173 -12682.582 143340.91 1.3114365 11489.249 12089.974 14468.523 -158.40572 31.765317 8.9304801 -364340.05 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -4.7300799 -10.795474 10.618736 400 2.8650019 25.317146 -12677.449 143340.91 1.3114365 11474.295 12116.378 14441.674 -152.59899 -30.371445 36.605161 -364432.09 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -11.409144 -3.528309 -10.978606 500 6.2836343 23.574073 -12590.333 143340.91 1.3114365 11398.685 12048.734 14323.578 -154.82221 19.448311 59.076992 -364494.22 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.2692594 -12.309812 -6.9118224 600 2.2214934 15.125731 -12644.338 143340.91 1.3114365 11411.615 12107.516 14413.883 -152.36675 36.482203 29.145964 -364538.56 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -10.782592 -11.626017 -10.916826 700 3.400971 10.505465 -12657.471 143340.91 1.3114365 11437.17 12123.518 14411.725 -105.34706 -15.547065 30.570845 -364557.52 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -3.2167644 -14.678296 1.9103169 800 6.3490203 18.746405 -12603.625 143340.91 1.3114365 11377.133 12097.166 14336.575 -73.310337 -10.306471 33.80778 -364575.04 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.5233372 -14.808413 -12.135628 900 1.4540202 6.6874324 -12601.919 143340.91 1.3114365 11387.887 12103.426 14314.443 -63.008863 -7.4941148 25.73881 -364586.54 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -6.1851571 -12.329742 -2.8202236 1000 2.3261165 11.170905 -12538.28 143340.91 1.3114365 11332.121 12062.53 14220.188 -85.705924 -1.7707629 -7.728823 -364594.08 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -7.0386249 -6.6230229 2.0636548 1100 1.0255583 9.1168371 -12503.306 143340.91 1.3114365 11302.752 12040.705 14166.463 -70.21096 4.1109927 -13.580369 -364604.76 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -7.3151555 -5.137341 -3.3807468 1200 1.5899261 7.4108376 -12497.297 143340.91 1.3114365 11294.051 12038.594 14159.244 -81.841749 19.422292 -0.85556897 -364612.64 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -3.853676 -6.9455704 -7.0962258 1300 1.272465 5.2869559 -12488.885 143340.91 1.3114365 11290.707 12040.973 14134.975 -99.072261 22.003152 -14.814749 -364617 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -4.506253 -3.1109737 -7.0185683 1400 0.26575708 1.5133043 -12483.599 143340.91 1.3114365 11285.945 12035.622 14129.232 -92.080693 16.752666 -21.920619 -364617.92 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -3.2605442 -4.9022205 -3.7847183 1454 0.15954323 0.99680022 -12479.216 143340.91 1.3114365 11282.668 12033.259 14121.72 -93.44851 15.346583 -22.968813 -364618 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -3.8078851 -5.0467731 -4.8687865 Loop time of 36.1711 on 16 procs for 1454 steps with 12250 atoms 99.0% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -350465.073195188 -364618.000115267 -364618.000837511 Force two-norm initial, final = 4531.5874 0.99680022 Force max component initial, final = 1418.5784 0.15954323 Final line search alpha, max atom move = 0.0015018252 0.00023960604 Iterations, force evaluations = 1454 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.206 | 24.14 | 29.306 | 54.9 | 66.74 Bond | 0.041903 | 0.081121 | 0.10795 | 7.7 | 0.22 Kspace | 5.1837 | 10.399 | 15.391 | 84.6 | 28.75 Neigh | 0.48306 | 0.48354 | 0.48428 | 0.1 | 1.34 Comm | 0.8068 | 0.85675 | 0.9013 | 3.2 | 2.37 Output | 0.0042102 | 0.0042278 | 0.0044091 | 0.1 | 0.01 Modify | 0.0044678 | 0.0074597 | 0.012191 | 3.0 | 0.02 Other | | 0.1992 | | | 0.55 Nlocal: 765.625 ave 860 max 691 min Histogram: 4 0 1 1 3 4 0 0 2 1 Nghost: 9265.75 ave 10154 max 8568 min Histogram: 4 0 0 4 4 0 0 0 2 2 Neighs: 378532 ave 449917 max 302506 min Histogram: 4 0 0 0 0 5 2 2 1 2 Total # of neighbors = 6056509 Ave neighs/atom = 494.4089 Ave special neighs/atom = 1.6481633 Neighbor list builds = 40 Dangerous builds = 1 undump sci unfix 2_2_fixed log 2.3_Velocities.out