#------------------------------------------------------------------------------- # 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 = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5200 1458 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 = 5 5 13 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) = 13.04 | 13.12 | 13.29 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 8633.7854 34277.804 133636.61 93962.523 1.2789064 -130111.47 -145151.58 -125646.78 -6115.8812 3600.0191 3394.2622 102827.45 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 2.3078428e-11 4.0927262e-11 -1.8474111e-11 39 25686.9 37189.479 8794.7859 93962.523 1.2789064 -7111.9668 -10810.031 -8462.36 -109.85422 -1280.3262 -9.1118672 -121091.9 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 -3.9648285e-11 -1.2789769e-11 1.3358203e-12 Loop time of 1.35304 on 32 procs for 39 steps with 9188 atoms 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 102827.452196892 -119898.996189585 -121091.900655306 Force two-norm initial, final = 34277.804 37189.479 Force max component initial, final = 8633.7854 25686.9 Final line search alpha, max atom move = 2.3478822e-05 0.60309815 Iterations, force evaluations = 39 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63387 | 0.74759 | 0.90149 | 7.3 | 55.25 Bond | 0.0022777 | 0.0027131 | 0.0030527 | 0.4 | 0.20 Kspace | 0.2141 | 0.37037 | 0.48269 | 10.4 | 27.37 Neigh | 0.11116 | 0.11226 | 0.11337 | 0.2 | 8.30 Comm | 0.10294 | 0.10696 | 0.11056 | 0.8 | 7.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01315 | | | 0.97 Nlocal: 287.125 ave 313 max 261 min Histogram: 3 3 2 1 8 3 3 5 1 3 Nghost: 7245.59 ave 7434 max 7088 min Histogram: 4 2 2 3 4 9 5 0 1 2 Neighs: 161420 ave 192225 max 133276 min Histogram: 3 1 4 6 2 7 2 3 3 1 Total # of neighbors = 5165447 Ave neighs/atom = 562.19493 Ave special neighs/atom = 1.9037875 Neighbor list builds = 21 Dangerous builds = 5 undump sci log 2.3_Velocities.out