#------------------------------------------------------------------------------- # 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) = 0.25715038 grid = 32 32 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0030623966 estimated relative force accuracy = 9.2223163e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5865 2048 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 8 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) = 13.17 | 13.23 | 13.37 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 8267.8203 36782.647 153796.9 92859.487 1.3074058 -145499.34 -163261.88 -152629.47 -11983.006 -3060.1887 7066.6599 110736.04 40.919 40.919 55.459539 1.5707963 1.5707963 1.5707963 1.4551915e-11 -1.546141e-11 -1.1368684e-11 38 26968.17 54205.649 14051.327 92859.487 1.3074058 -14982.868 -14851.699 -12319.414 -491.72231 285.51288 381.3356 -138936.64 40.919 40.919 55.459539 1.5707963 1.5707963 1.5707963 2.1202595e-11 -2.4805047e-11 2.0158097e-11 Loop time of 2.84575 on 32 procs for 38 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 110736.044192265 -137327.651599641 -138936.635710232 Force two-norm initial, final = 36782.647 54205.649 Force max component initial, final = 8267.8203 26968.17 Final line search alpha, max atom move = 6.2943143e-05 1.6974613 Iterations, force evaluations = 38 267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0812 | 1.2287 | 1.5845 | 9.2 | 43.18 Bond | 0.0037127 | 0.0044338 | 0.0057561 | 0.6 | 0.16 Kspace | 0.9362 | 1.2992 | 1.4517 | 9.1 | 45.66 Neigh | 0.1278 | 0.12864 | 0.12902 | 0.1 | 4.52 Comm | 0.15419 | 0.16152 | 0.16892 | 1.1 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02327 | | | 0.82 Nlocal: 284.406 ave 305 max 257 min Histogram: 1 3 2 5 5 2 1 5 1 7 Nghost: 7323.16 ave 7389 max 7238 min Histogram: 1 1 2 4 3 7 4 5 3 2 Neighs: 160160 ave 185248 max 145535 min Histogram: 6 3 5 6 4 1 2 3 1 1 Total # of neighbors = 5125112 Ave neighs/atom = 563.13724 Ave special neighs/atom = 1.8929788 Neighbor list builds = 17 Dangerous builds = 4 undump sci log 2.3_Velocities.out