#------------------------------------------------------------------------------- # 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 = 0.0108 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25531659 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0033458596 estimated relative force accuracy = 1.0075957e-05 using double precision KISS FFT 3d grid and FFT values/proc = 4312 960 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 6 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) = 12.54 | 12.94 | 13.13 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 2522.9666 19162.32 106731.11 67083.794 1.2789064 -101741.25 -112767.63 -105684.46 -3664.527 3454.249 6993.1321 60273.633 40.632406 40.632406 40.632406 1.5707963 1.5707963 1.5707963 2.2737368e-13 2.1827873e-11 2.2737368e-12 31 10823.586 19034.659 12228.268 67083.794 1.2789064 -12432.106 -11718.853 -12533.846 589.41324 -187.8716 -1153.5049 -88689.562 40.632406 40.632406 40.632406 1.5707963 1.5707963 1.5707963 8.2991392e-12 4.8743232e-12 1.4779289e-12 Loop time of 0.821118 on 32 procs for 31 steps with 6563 atoms 98.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 60273.6334181513 -87977.6068622762 -88689.5617699533 Force two-norm initial, final = 19162.32 19034.659 Force max component initial, final = 2522.9666 10823.586 Final line search alpha, max atom move = 7.0252915e-06 0.076038847 Iterations, force evaluations = 31 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39374 | 0.48685 | 0.54879 | 4.9 | 59.29 Bond | 0.0014915 | 0.0016935 | 0.0018907 | 0.3 | 0.21 Kspace | 0.1257 | 0.18786 | 0.28084 | 7.9 | 22.88 Neigh | 0.062037 | 0.06244 | 0.062877 | 0.1 | 7.60 Comm | 0.072474 | 0.073939 | 0.074789 | 0.2 | 9.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008336 | | | 1.02 Nlocal: 205.094 ave 228 max 180 min Histogram: 2 2 2 5 3 5 6 3 2 2 Nghost: 6666.38 ave 6727 max 6594 min Histogram: 2 5 2 2 3 2 4 4 4 4 Neighs: 115218 ave 132268 max 93562 min Histogram: 1 0 2 2 8 6 4 6 2 1 Total # of neighbors = 3686991 Ave neighs/atom = 561.7844 Ave special neighs/atom = 1.9037026 Neighbor list builds = 17 Dangerous builds = 5 undump sci log 2.3_Velocities.out