#------------------------------------------------------------------------------- # 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 = 0.0012 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.34129482 grid = 15 30 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0012805345 estimated relative force accuracy = 3.8562915e-06 using double precision KISS FFT 3d grid and FFT values/proc = 16368 5400 generated 0 of 10 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 = 3 5 5 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.25 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 0 245.35851 2028.2289 -113258.63 5747.6922 0.79203564 125455.93 98170.655 116149.3 -3337.379 124.48696 553.79929 -7353.8593 9.89371 25.5783 23.1 1.5707963 1.5707963 1.7542479 2.8421709e-14 -1.1368684e-13 -5.6843419e-13 100 2.1768906 15.750177 -3215.9262 5747.6922 0.79203564 7817.6807 1398.7284 431.36952 385.32788 24.359098 -1270.5778 -9519.2128 9.89371 25.5783 23.1 1.5707963 1.5707963 1.7542479 -7.4606987e-14 2.3503421e-13 -1.9628743e-13 200 0.34122004 1.5049673 -2746.4662 5747.6922 0.79203564 7484.428 506.57359 248.39709 10.092864 -8.6064073 -1897.867 -9528.4156 9.89371 25.5783 23.1 1.5707963 1.5707963 1.7542479 5.714873e-14 -4.6926352e-13 8.1823437e-14 204 0.14324413 0.95233729 -2740.1345 5747.6922 0.79203564 7481.7962 505.7845 232.82285 0.069355098 -3.6737695 -1887.4498 -9528.4216 9.89371 25.5783 23.1 1.5707963 1.5707963 1.7542479 -2.0197732e-13 -4.948264e-13 -1.9201307e-13 Loop time of 0.817119 on 2 procs for 204 steps with 288 atoms 99.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -7353.85930250256 -9528.42063399727 -9528.42155139148 Force two-norm initial, final = 2028.2289 0.95233729 Force max component initial, final = 245.35851 0.14324413 Final line search alpha, max atom move = 0.0014291446 0.00020471656 Iterations, force evaluations = 204 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2969 | 0.30031 | 0.30372 | 0.6 | 36.75 Bond | 0.0030591 | 0.0030635 | 0.0030678 | 0.0 | 0.37 Kspace | 0.48917 | 0.49254 | 0.4959 | 0.5 | 60.28 Neigh | 0.0043901 | 0.0043983 | 0.0044065 | 0.0 | 0.54 Comm | 0.012028 | 0.012106 | 0.012183 | 0.1 | 1.48 Output | 0.00018858 | 0.00019606 | 0.00020354 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004508 | | | 0.55 Nlocal: 144 ave 145 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2551 ave 2553 max 2549 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 29878.5 ave 30155 max 29602 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 59757 Ave neighs/atom = 207.48958 Ave special neighs/atom = 2.3333333 Neighbor list builds = 4 Dangerous builds = 0 undump sci Total wall time: 0:00:00