#------------------------------------------------------------------------------- # 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 = 7000 2016 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) = 13.22 | 13.51 | 13.9 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 51.345302 110.34692 -12606.767 143340.91 1.3114365 11714.594 12140.484 13965.223 -14.357052 -110.32374 46.256056 -363607.42 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.5982787 2.9028211 -11.520266 200 15.603778 59.788963 -12716.824 143340.91 1.3114365 11547.769 12220.881 14381.821 -100.05175 19.299937 -5.3264252 -364123.15 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.6260242 -3.157072 -2.7346433 300 8.6649635 38.555347 -12681.928 143340.91 1.3114365 11484.185 12101.561 14460.039 -135.16692 28.060105 13.068368 -364343.7 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.0164389 -10.675518 8.6494274 400 7.8204338 27.583613 -12680.73 143340.91 1.3114365 11485.59 12115.044 14441.556 -170.54001 -23.939791 41.826415 -364426.08 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -11.634294 -3.3113938 -11.783228 500 5.1645495 23.310383 -12607.673 143340.91 1.3114365 11416.02 12056.638 14350.361 -153.62907 15.108472 86.998273 -364487.19 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.5485393 -11.825605 -7.3331043 600 3.1670815 18.162033 -12650.608 143340.91 1.3114365 11404.216 12112.485 14435.122 -179.64358 41.633893 45.791086 -364538.93 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -11.338268 -14.551376 -5.602081 700 3.1609246 15.140937 -12654.779 143340.91 1.3114365 11451.554 12099.43 14413.353 -135.73884 4.6658679 51.098958 -364559.54 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -6.6528338 -13.411867 1.0325504 800 2.0030083 9.8443548 -12617.63 143340.91 1.3114365 11407.008 12081.928 14363.953 -110.14365 -11.415979 47.045273 -364571.33 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.3437476 -13.833116 -12.175348 900 1.4307071 8.2497506 -12570.709 143340.91 1.3114365 11372.536 12044.456 14295.134 -60.083272 -11.722476 27.453267 -364584.99 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -5.2562036 -16.434056 -0.32309895 1000 3.7473878 12.392072 -12524.994 143340.91 1.3114365 11324.077 12022.438 14228.468 -102.10817 -17.036156 -17.292271 -364591.94 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -7.8230559 -6.9578662 -3.615424 1100 1.6519423 6.2775113 -12485.769 143340.91 1.3114365 11291.668 12016.372 14149.267 -91.9132 -0.36413671 -25.321323 -364606.2 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -7.1693785 -5.0451573 -2.8677928 1200 0.98408897 5.6674445 -12482.442 143340.91 1.3114365 11297.826 12013.139 14136.359 -86.092577 12.919124 -25.391504 -364610.88 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -4.7486071 -8.0955839 -1.1074257 1300 1.9281579 7.04178 -12472.074 143340.91 1.3114365 11283.347 12008.7 14124.175 -80.857343 4.3843104 -27.395217 -364613.64 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -4.7496453 -6.6169638 -0.56067162 1400 1.075025 5.9251247 -12461.348 143340.91 1.3114365 11279.913 12005.171 14098.96 -93.898157 13.404007 -16.651621 -364622.28 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -4.1358709 -6.67718 -5.9084861 1500 1.3548745 4.7375253 -12454.148 143340.91 1.3114365 11298.862 11996.255 14067.328 -103.36931 16.447381 -33.782349 -364626.62 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -4.6946944 -4.0061367 -2.1182885 1600 0.40097782 2.3601998 -12449.039 143340.91 1.3114365 11292.127 11994.261 14060.73 -102.41047 4.5204917 -49.155696 -364627.95 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.7696263 -3.9666589 -3.5922742 1700 0.35846167 3.4814319 -12432.43 143340.91 1.3114365 11273.192 11982.932 14041.167 -101.17149 -1.4087197 -62.067891 -364630.31 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -3.2560404 -5.7634273 -3.0300934 1800 0.98287119 6.9278265 -12427.444 143340.91 1.3114365 11276.066 11982.355 14023.911 -113.36883 -10.550661 -64.18705 -364631.15 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.9694355 -3.1339489 -1.8959023 1900 4.1324571 12.969382 -12417.767 143340.91 1.3114365 11280.459 11968.991 14003.85 -132.89742 -20.531906 -71.547183 -364642.62 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -3.6919645 -1.5421905 -5.9219534 2000 0.84963496 3.8517761 -12419.593 143340.91 1.3114365 11270.384 11972.672 14015.724 -139.36643 -18.286458 -66.159831 -364646.97 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.6436156 -2.0997497 -0.25789279 2100 0.9392383 3.3813568 -12412.259 143340.91 1.3114365 11258.965 11963.224 14014.59 -144.8999 -18.826145 -63.432309 -364649.14 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.7998137 -1.9116846 0.10422798 2200 0.24429568 1.2603077 -12410.434 143340.91 1.3114365 11259.844 11964.404 14007.052 -146.24355 -18.961691 -66.477038 -364649.74 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -2.0204136 -2.6583783 -0.0048079459 2300 0.50395529 3.6287649 -12409.967 143340.91 1.3114365 11260.285 11968.618 14000.998 -149.41051 -12.954721 -63.070869 -364650.11 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.4588558 -2.2063139 -0.13806367 2400 0.4620943 2.1043707 -12402.528 143340.91 1.3114365 11260.936 11964.844 13981.804 -144.40374 -15.350622 -58.614437 -364651.32 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.2906364 -1.741877 0.08078704 2436 0.18900056 0.99618837 -12404.178 143340.91 1.3114365 11262.454 11966.305 13983.774 -143.54829 -15.691314 -59.668251 -364651.39 45.402 32.1502 98.2 1.5707963 1.5707963 1.5707963 -1.2315638 -1.6373302 0.12469594 Loop time of 44.6687 on 32 procs for 2436 steps with 12250 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -350465.073195186 -364651.388388616 -364651.38731888 Force two-norm initial, final = 4531.5874 0.99618837 Force max component initial, final = 1418.5784 0.18900056 Final line search alpha, max atom move = 0.0014395695 0.00027207943 Iterations, force evaluations = 2436 4256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.383 | 22.389 | 27.381 | 67.5 | 50.12 Bond | 0.030845 | 0.077057 | 0.099426 | 7.5 | 0.17 Kspace | 13.871 | 18.907 | 23.958 | 74.3 | 42.33 Neigh | 0.40074 | 0.40174 | 0.40316 | 0.1 | 0.90 Comm | 2.2961 | 2.4654 | 2.583 | 5.5 | 5.52 Output | 0.0095469 | 0.0095673 | 0.0099434 | 0.1 | 0.02 Modify | 0.0061996 | 0.011067 | 0.020715 | 3.9 | 0.02 Other | | 0.4086 | | | 0.91 Nlocal: 382.812 ave 434 max 326 min Histogram: 4 2 3 6 0 2 4 2 4 5 Nghost: 7251.06 ave 8002 max 6390 min Histogram: 4 0 4 1 7 3 5 0 0 8 Neighs: 189306 ave 236829 max 143714 min Histogram: 4 7 3 2 0 0 3 2 10 1 Total # of neighbors = 6057789 Ave neighs/atom = 494.51339 Ave special neighs/atom = 1.6481633 Neighbor list builds = 50 Dangerous builds = 1 undump sci unfix 2_2_fixed log 2.3_Velocities.out