#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25652083 grid = 30 30 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0032092625 estimated relative force accuracy = 9.6645988e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8712 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 10 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) = 13.87 | 14.32 | 14.49 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 10347.118 40510.206 168923.44 92859.486 1.3074059 -134675.56 -182054 -190040.76 -19403.376 -23190.013 5062.5432 110932.3 36.8271 36.8271 68.468566 1.5707963 1.5707963 1.5707963 1.7735147e-11 -5.9117156e-12 -4.5474735e-12 28 4235.0859 5837.4373 23724.724 92859.486 1.3074059 -22523.737 -25983.511 -22666.923 301.94164 451.75958 47.175832 -124365.12 36.8271 36.8271 68.468566 1.5707963 1.5707963 1.5707963 -5.0164317e-12 -9.7202246e-12 -7.9580786e-13 Loop time of 2.89839 on 16 procs for 28 steps with 9101 atoms 98.4% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 110932.299142244 -124182.624458226 -124365.118131293 Force two-norm initial, final = 40510.206 5837.4373 Force max component initial, final = 10347.118 4235.0859 Final line search alpha, max atom move = 3.7558896e-06 0.015906515 Iterations, force evaluations = 28 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7996 | 1.9674 | 2.0975 | 6.0 | 67.88 Bond | 0.0057898 | 0.0069722 | 0.0082346 | 0.7 | 0.24 Kspace | 0.41238 | 0.54166 | 0.70986 | 11.4 | 18.69 Neigh | 0.27595 | 0.27654 | 0.27683 | 0.1 | 9.54 Comm | 0.085686 | 0.08796 | 0.090696 | 0.5 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01787 | | | 0.62 Nlocal: 568.812 ave 603 max 529 min Histogram: 1 0 1 3 2 3 2 2 0 2 Nghost: 8940.19 ave 9066 max 8806 min Histogram: 2 0 0 2 3 5 1 1 0 2 Neighs: 320189 ave 344066 max 291713 min Histogram: 2 0 2 0 2 2 3 2 1 2 Total # of neighbors = 5123024 Ave neighs/atom = 562.90781 Ave special neighs/atom = 1.8929788 Neighbor list builds = 30 Dangerous builds = 13 undump sci log 2.3_Velocities.out