#------------------------------------------------------------------------------- # 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 = 0.0216 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.31954801 grid = 45 45 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0037053558 estimated relative force accuracy = 1.1158569e-05 using double precision KISS FFT 3d grid and FFT values/proc = 13050 6075 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 9 9 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) = 12.09 | 13.41 | 14.53 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 31.850511 739.91118 -3476.0416 194750.24 0.88106585 3923.5477 3898.4122 2606.165 -84.03866 18.788672 -150.62582 -204788.57 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 1.4210855e-12 -1.5774049e-12 -9.4502184e-13 100 18.785957 115.44949 -1082.655 194750.24 0.88106585 1441.2144 1301.7441 505.00664 -31.324551 76.156636 71.687042 -212146.81 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 1.055156e-12 1.1262102e-12 1.0018653e-12 200 9.6000478 68.559537 -792.0666 194750.24 0.88106585 1064.7149 1019.2368 292.24805 -43.870966 48.390195 16.220511 -212821.39 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 9.4146912e-13 9.9653619e-13 1.4352963e-12 300 10.95125 49.84662 -782.38964 194750.24 0.88106585 991.62624 1046.9086 308.63411 -87.966545 20.885886 33.261566 -213117.89 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 -5.8331118e-13 -2.2559732e-13 -6.6702199e-13 400 6.7368129 47.063125 -715.07196 194750.24 0.88106585 969.58914 892.96994 282.6568 -93.399858 -23.608626 -74.181003 -213271.1 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 -1.811884e-13 5.9841021e-13 9.3969277e-13 500 6.6617753 34.034805 -740.75239 194750.24 0.88106585 1037.7422 922.61242 261.90252 -112.13967 7.7155329 -64.074762 -213392.73 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 1.1389778e-12 2.1095903e-12 -3.5704772e-13 600 6.5943995 24.864081 -768.93574 194750.24 0.88106585 1027.8681 962.75542 316.18371 -86.531496 13.134026 -70.306411 -213456.97 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 7.5206508e-13 1.4854784e-13 1.5099033e-13 700 4.5800127 23.077894 -719.20763 194750.24 0.88106585 957.03807 939.67014 260.91468 -57.542333 -15.873724 -65.175078 -213511.96 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 2.4960034e-12 7.1143091e-13 -1.762146e-12 800 1.6015282 11.013313 -728.364 194750.24 0.88106585 967.37575 940.61615 277.10011 -65.375424 -15.210419 -101.33491 -213543.37 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 2.2049029e-12 -4.4697579e-13 7.7737816e-13 900 1.8831855 11.253487 -744.68617 194750.24 0.88106585 977.42338 949.18043 307.45469 -59.410431 0.38349204 -106.89661 -213553.4 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 4.2943427e-13 -2.1823654e-12 -8.0468965e-13 1000 2.8212957 16.376971 -739.88195 194750.24 0.88106585 989.9255 927.72615 301.99418 -54.582304 9.7974708 -93.311154 -213574.54 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 -1.9804713e-12 -3.9919179e-12 -3.2572833e-12 Loop time of 16.8197 on 32 procs for 1000 steps with 13126 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 = -204788.573150508 -213574.315730942 -213574.536201117 Force two-norm initial, final = 739.91118 16.376971 Force max component initial, final = 31.850511 2.8212957 Final line search alpha, max atom move = 0.0016738842 0.0047225225 Iterations, force evaluations = 1000 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021511 | 5.7536 | 10.05 | 157.6 | 34.21 Bond | 0.0029277 | 0.037879 | 0.059997 | 10.9 | 0.23 Kspace | 5.6278 | 9.9926 | 15.838 | 121.1 | 59.41 Neigh | 0.21539 | 0.21763 | 0.2201 | 0.3 | 1.29 Comm | 0.33703 | 0.60629 | 0.73267 | 18.9 | 3.60 Output | 0.0063722 | 0.0063836 | 0.0065554 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2054 | | | 1.22 Nlocal: 410.188 ave 661 max 0 min Histogram: 8 0 0 0 0 0 8 0 6 10 Nghost: 4520.59 ave 6976 max 2496 min Histogram: 8 0 0 8 8 0 0 0 0 8 Neighs: 125314 ave 219819 max 0 min Histogram: 8 0 0 0 8 0 0 0 6 10 Total # of neighbors = 4010053 Ave neighs/atom = 305.50457 Ave special neighs/atom = 1.9037026 Neighbor list builds = 33 Dangerous builds = 0 undump sci log 2.3_Minimization.out