#------------------------------------------------------------------------------- # 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 ... WARNING: System is not charge neutral, net charge = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32375525 grid = 36 36 64 stencil order = 5 estimated absolute RMS force accuracy = 0.003138229 estimated relative force accuracy = 9.4506836e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9375 2592 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 6 6 14 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) = 11.45 | 12.77 | 13.71 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 53.928518 705.04807 -1819.8415 94872.81 0.91564997 2107.7707 1921.1607 1430.593 351.42459 -66.568552 -294.82127 -125457.29 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 -2.9984903e-12 -1.0587087e-12 1.563194e-13 100 30.249792 104.15639 -83.673876 94872.81 0.91564997 238.51859 221.19866 -208.69562 -137.80182 142.85277 156.05779 -130001.69 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 -1.0240697e-12 -1.2221335e-12 3.0198066e-14 200 21.955827 67.384844 -119.78533 94872.81 0.91564997 253.42591 185.26787 -79.337784 -11.679793 109.28642 277.23535 -130493.59 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 -5.9507954e-14 -9.6989083e-13 -2.3021585e-12 300 10.873141 44.057518 -196.44717 94872.81 0.91564997 377.69105 105.96105 105.68941 -84.397056 152.47439 329.77696 -130682.07 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 -3.1619152e-13 4.9271698e-13 2.8865799e-13 400 4.3286269 33.089919 -239.63126 94872.81 0.91564997 392.42627 199.24151 127.226 -36.836822 138.38835 334.78276 -130800.22 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 1.3979928e-12 2.1049829e-13 9.5035091e-14 500 5.2475469 21.04979 -277.38053 94872.81 0.91564997 444.26852 241.60047 146.2726 -65.542726 36.665238 368.79056 -130857.35 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 9.2115204e-13 -4.7828408e-13 -3.8102854e-13 600 2.6211857 12.286126 -426.06589 94872.81 0.91564997 608.74143 325.42487 344.03136 -100.62106 -21.393171 384.75047 -130896.15 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 6.0018657e-13 -1.1257661e-13 6.3948846e-14 700 3.3311686 16.246645 -493.39071 94872.81 0.91564997 648.37632 433.91144 397.88437 -91.029567 -28.369342 395.57662 -130919.29 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 -9.0472074e-13 -8.8817842e-13 -2.3225866e-12 800 3.0965684 16.886466 -534.64817 94872.81 0.91564997 718.80374 453.5186 431.62219 -53.297993 -36.40388 310.51918 -130934.46 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 -3.0797587e-13 -1.5090151e-12 -1.8807178e-12 900 7.5699781 21.968294 -551.26358 94872.81 0.91564997 706.86777 474.98558 471.9374 -51.579679 3.99093 285.73579 -130961.61 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 -2.1360691e-13 6.4293015e-13 -5.0937032e-13 1000 9.3887765 26.688975 -562.17653 94872.81 0.91564997 716.38047 451.46992 518.67919 7.1335712 16.21301 286.28687 -130987.77 34.357557 34.357557 80.3706 1.5707963 1.5707963 1.5707963 1.513456e-12 -1.8696156e-13 7.9913853e-13 Loop time of 8.86076 on 32 procs for 1000 steps with 6387 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 = -125457.290581624 -130987.2954403 -130987.771007039 Force two-norm initial, final = 705.04807 26.688975 Force max component initial, final = 53.928518 9.3887765 Final line search alpha, max atom move = 0.0023401512 0.021971156 Iterations, force evaluations = 1000 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00092839 | 2.8459 | 5.2017 | 123.7 | 32.12 Bond | 0.0013479 | 0.018502 | 0.029635 | 8.0 | 0.21 Kspace | 2.9756 | 5.3562 | 8.251 | 91.2 | 60.45 Neigh | 0.14881 | 0.14958 | 0.15075 | 0.2 | 1.69 Comm | 0.20645 | 0.352 | 0.42057 | 14.2 | 3.97 Output | 0.0040737 | 0.0040834 | 0.0042356 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1345 | | | 1.52 Nlocal: 199.594 ave 321 max 0 min Histogram: 8 0 0 4 0 0 0 0 7 13 Nghost: 3378.81 ave 5188 max 878 min Histogram: 4 4 0 4 0 4 3 1 2 10 Neighs: 59665.1 ave 110409 max 0 min Histogram: 11 1 0 0 0 0 0 6 8 6 Total # of neighbors = 1909284 Ave neighs/atom = 298.93283 Ave special neighs/atom = 1.8738062 Neighbor list builds = 30 Dangerous builds = 0 undump sci log 2.3_Minimization.out