#------------------------------------------------------------------------------- # 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 minimize 0.0 1.0 1000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25187548 grid = 24 24 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0023982645 estimated relative force accuracy = 7.2223022e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5776 1728 generated 0 of 1 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 5 19 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) = 8.484 | 9.967 | 11.21 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 1679.5884 6730.9834 -36020.241 119542.27 0.50049569 34140.042 34491.138 39429.544 88.900585 -613.32607 3628.5153 -6927.7704 30 30 132.82475 1.5707963 1.5707963 1.5707963 9.094947e-13 1.9326762e-12 -5.6843419e-13 100 12.002957 95.967796 -3551.3549 119542.27 0.50049569 3758.2761 3757.2025 3138.5861 -72.817298 13.504676 -110.82249 -27408.474 30 30 132.82475 1.5707963 1.5707963 1.5707963 -4.8716586e-13 3.7525538e-13 -1.1013412e-13 200 10.600963 70.427414 -2881.6077 119542.27 0.50049569 3086.8501 3174.0965 2383.8764 72.633682 125.66575 -141.36717 -27925.907 30 30 132.82475 1.5707963 1.5707963 1.5707963 -2.2488678e-12 -8.5265128e-14 4.2099657e-13 300 6.4964114 39.52979 -2386.9631 119542.27 0.50049569 2660.2054 2754.8168 1745.867 147.91351 183.49811 -170.70361 -28151.382 30 30 132.82475 1.5707963 1.5707963 1.5707963 -1.3145041e-13 1.3855583e-12 1.2825296e-12 400 2.9696774 24.253489 -2039.5789 119542.27 0.50049569 2426.6206 2397.604 1294.5122 183.83043 121.97857 -161.22671 -28298.765 30 30 132.82475 1.5707963 1.5707963 1.5707963 -1.5498713e-12 1.3632429e-12 7.6605389e-13 500 3.4301609 19.35472 -1837.6532 119542.27 0.50049569 2285.6231 2174.1766 1053.1599 176.07124 116.99719 -143.68342 -28376.86 30 30 132.82475 1.5707963 1.5707963 1.5707963 -3.2862602e-13 -2.6356695e-13 2.748024e-12 600 5.5696632 16.867201 -1660.1783 119542.27 0.50049569 2133.0203 2021.7375 825.77699 156.42261 89.66144 -137.67006 -28411.847 30 30 132.82475 1.5707963 1.5707963 1.5707963 5.8397731e-14 7.860379e-13 -1.6733281e-12 700 3.5535767 14.201146 -1459.1012 119542.27 0.50049569 1993.1047 1865.524 518.67487 142.03897 82.009488 -150.80673 -28435.161 30 30 132.82475 1.5707963 1.5707963 1.5707963 7.7493567e-13 -1.453504e-12 -3.1041836e-13 800 1.9923534 10.024424 -1385.8441 119542.27 0.50049569 1909.2373 1833.8993 414.39586 132.75039 72.343345 -146.05774 -28449.137 30 30 132.82475 1.5707963 1.5707963 1.5707963 2.0783375e-13 -4.714007e-13 3.5216274e-13 900 0.63301526 5.7274745 -1312.1219 119542.27 0.50049569 1837.7598 1779.0322 319.57369 126.5603 50.85692 -153.91596 -28457.316 30 30 132.82475 1.5707963 1.5707963 1.5707963 -1.687761e-12 4.9360516e-13 -1.3811174e-13 1000 2.7809837 11.994855 -1214.933 119542.27 0.50049569 1770.5605 1688.4862 185.75229 103.05176 23.150341 -161.53202 -28467.129 30 30 132.82475 1.5707963 1.5707963 1.5707963 3.8713477e-13 1.8793855e-12 2.1778135e-12 Loop time of 15.9228 on 32 procs for 1000 steps with 6000 atoms 98.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6927.7703541291 -28466.989977484 -28467.1289055282 Force two-norm initial, final = 6730.9834 11.994855 Force max component initial, final = 1679.5884 2.7809837 Final line search alpha, max atom move = 0.0032078096 0.0089208663 Iterations, force evaluations = 1000 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00068409 | 5.5161 | 12.789 | 237.7 | 34.64 Bond | 0.0010769 | 0.019794 | 0.040489 | 13.0 | 0.12 Kspace | 2.3229 | 9.7024 | 15.402 | 182.1 | 60.93 Neigh | 0.18865 | 0.19248 | 0.20106 | 1.1 | 1.21 Comm | 0.0048963 | 0.29434 | 0.47731 | 34.9 | 1.85 Output | 0.0060318 | 0.0060431 | 0.0061949 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1916 | | | 1.20 Nlocal: 187.5 ave 415 max 0 min Histogram: 16 0 0 0 0 0 0 4 0 12 Nghost: 3996.97 ave 8608 max 0 min Histogram: 8 0 4 4 0 4 4 0 0 8 Neighs: 107233 ave 260578 max 0 min Histogram: 16 0 0 0 0 0 4 4 0 8 Total # of neighbors = 3431441 Ave neighs/atom = 571.90683 Ave special neighs/atom = 2 Neighbor list builds = 29 Dangerous builds = 0 undump sci log 2.3_Velocities.out