#------------------------------------------------------------------------------- # 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 1000 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 1000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0406 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25951072 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0029008773 estimated relative force accuracy = 8.7359058e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8228 2400 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 = 5 7 13 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) = 13.33 | 13.87 | 14.35 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 87.319197 3164.6356 1019369.3 144130.19 1.3687485 -991286.19 -1017578.1 -1049243.6 -20881.894 1878.9785 -2247.9808 155395.73 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 -0.28575056 4.4321677 1.3651782 100 42.197581 112.28812 996972.47 144130.19 1.3687485 -968763.34 -994182.89 -1027971.2 -21022.147 1667.5687 -2408.3943 143931.06 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 14.585026 -3.8103235 6.2426571 200 9.117424 48.024655 997065.34 144130.19 1.3687485 -968934.33 -994268.42 -1027993.3 -20966.882 1727.2942 -2413.2687 143499.42 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 -2.9290416 4.2681645 -2.2218072 300 3.5929787 26.292865 997157.4 144130.19 1.3687485 -968985.84 -994382.59 -1028103.8 -20949.886 1752.8308 -2416.8416 143367.98 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 -2.2532492 -2.3669153 -9.0467672 400 4.2525794 27.59112 997274.89 144130.19 1.3687485 -969116.6 -994494.22 -1028213.8 -20935.045 1814.5834 -2428.5088 143293.87 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 4.530596 8.7849507 -15.619114 500 3.133486 21.289726 997292.05 144130.19 1.3687485 -969136.68 -994503.76 -1028235.7 -20906.723 1811.0602 -2405.8777 143212.49 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 -1.0364893 16.878712 -8.9136825 600 2.5019132 14.60308 997359.27 144130.19 1.3687485 -969220.71 -994557.43 -1028299.7 -20887.657 1857.3734 -2414.3736 143191.28 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 -1.8776185 8.0188854 -8.2969938 700 3.6126746 16.070763 997384.85 144130.19 1.3687485 -969254.57 -994593.19 -1028306.8 -20896.821 1848.1005 -2382.1076 143159.56 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 -1.9406964 16.102815 -10.737509 800 1.8133866 8.3145914 997387.07 144130.19 1.3687485 -969270.46 -994582.44 -1028308.3 -20895.569 1840.1716 -2359.1469 143140.96 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 1.6283834 14.586894 -14.61524 900 2.0617572 8.5912294 997406.07 144130.19 1.3687485 -969275.24 -994620.72 -1028322.2 -20908.12 1825.1434 -2368.3066 143135.32 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 4.2449794 16.950694 -11.876553 1000 0.76896438 6.9217385 997385.63 144130.19 1.3687485 -969260.2 -994585.79 -1028310.9 -20905.8 1817.4416 -2365.8395 143128.62 33.78995 48.916 87.2 1.5707963 1.5707963 1.5707963 3.2103251 14.840891 -11.781504 Loop time of 20.4257 on 32 procs for 1000 steps with 13901 atoms 98.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 155395.733708705 143128.654851577 143128.616139687 Force two-norm initial, final = 3164.6356 6.9217385 Force max component initial, final = 87.319197 0.76896438 Final line search alpha, max atom move = 0.0017435952 0.0013407626 Iterations, force evaluations = 1000 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0002 | 11.11 | 15.495 | 72.5 | 54.39 Bond | 0.024307 | 0.035711 | 0.042088 | 2.9 | 0.17 Kspace | 3.4136 | 7.8122 | 9.9017 | 86.5 | 38.25 Neigh | 0.27289 | 0.27426 | 0.27501 | 0.1 | 1.34 Comm | 0.90708 | 0.97683 | 1.069 | 4.8 | 4.78 Output | 0.0067469 | 0.0067559 | 0.0069133 | 0.0 | 0.03 Modify | 0.0028436 | 0.00527 | 0.01067 | 2.6 | 0.03 Other | | 0.2043 | | | 1.00 Nlocal: 434.406 ave 525 max 386 min Histogram: 11 7 5 0 1 0 0 0 0 8 Nghost: 8256.22 ave 8484 max 7949 min Histogram: 6 2 0 0 0 0 12 4 3 5 Neighs: 242762 ave 343251 max 194157 min Histogram: 11 9 3 1 0 0 0 0 3 5 Total # of neighbors = 7768384 Ave neighs/atom = 558.83634 Ave special neighs/atom = 1.5616143 Neighbor list builds = 31 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out