#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25787546 grid = 30 30 48 stencil order = 5 estimated absolute RMS force accuracy = 0.002900781 estimated relative force accuracy = 8.7356158e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9196 2700 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 = 6 6 11 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) = 13.92 | 14.33 | 14.5 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 7833.757 36175.816 156449.94 92859.485 1.3074059 -169668.58 -149123.28 -150557.97 6338.1739 16025.558 -4844.0326 103938.93 35.89352 35.89352 72.07658 1.5707963 1.5707963 1.5707963 2.0008883e-11 -4.0927262e-12 -4.5474735e-12 58 1941.8661 3063.6272 5538.5429 92859.485 1.3074059 -5798.07 -5084.1721 -5733.3867 -227.70252 261.29841 369.33847 -149587.77 35.89352 35.89352 72.07658 1.5707963 1.5707963 1.5707963 -4.5474735e-13 2.6361135e-12 -4.2632564e-13 Loop time of 4.47259 on 16 procs for 58 steps with 9101 atoms 98.8% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 103938.933867314 -149332.974848042 -149587.7712652 Force two-norm initial, final = 36175.816 3063.6272 Force max component initial, final = 7833.757 1941.8661 Final line search alpha, max atom move = 5.8331705e-05 0.11327236 Iterations, force evaluations = 58 365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.763 | 3.2008 | 3.4423 | 8.0 | 71.57 Bond | 0.010459 | 0.011723 | 0.012748 | 0.6 | 0.26 Kspace | 0.6387 | 0.87591 | 1.3192 | 15.4 | 19.58 Neigh | 0.21185 | 0.21215 | 0.2127 | 0.1 | 4.74 Comm | 0.13646 | 0.14226 | 0.14666 | 1.1 | 3.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02969 | | | 0.66 Nlocal: 568.812 ave 595 max 525 min Histogram: 1 0 1 1 1 1 4 3 1 3 Nghost: 8939.12 ave 9054 max 8817 min Histogram: 3 0 0 1 3 3 2 1 1 2 Neighs: 320247 ave 347613 max 276419 min Histogram: 1 0 0 1 1 3 5 3 0 2 Total # of neighbors = 5123949 Ave neighs/atom = 563.00945 Ave special neighs/atom = 1.8929788 Neighbor list builds = 24 Dangerous builds = 7 undump sci log 2.3_Velocities.out