#------------------------------------------------------------------------------- # 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 = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25049777 grid = 30 30 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0035336797 estimated relative force accuracy = 1.0641571e-05 using double precision KISS FFT 3d grid and FFT values/proc = 6292 1800 generated 0 of 28 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 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) = 11.19 | 12.67 | 14.02 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 4542.7382 16263.424 -15472.177 138406.7 0.6276451 12131.502 12527.902 21757.127 -1277.0537 272.85306 -1192.6614 -94521.313 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 4.1495696e-12 -1.3415047e-11 -1.6484591e-12 66 468.72963 762.58869 -3226.3812 138406.7 0.6276451 3136.6398 3317.6615 3224.8423 -109.48996 29.702655 -67.103187 -129990.09 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 -9.0683017e-13 3.1739056e-12 1.9149127e-12 Loop time of 1.51786 on 32 procs for 66 steps with 6387 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -94521.3131040765 -129920.503361312 -129990.09301077 Force two-norm initial, final = 16263.424 762.58869 Force max component initial, final = 4542.7382 468.72963 Final line search alpha, max atom move = 0.00030337982 0.14220311 Iterations, force evaluations = 66 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4858e-05 | 0.45414 | 1.1776 | 69.9 | 29.92 Bond | 0.00011573 | 0.0017886 | 0.0038204 | 3.8 | 0.12 Kspace | 0.21287 | 0.942 | 1.4051 | 49.0 | 62.06 Neigh | 0.062042 | 0.062437 | 0.062943 | 0.1 | 4.11 Comm | 0.016672 | 0.038065 | 0.050753 | 6.4 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01943 | | | 1.28 Nlocal: 199.594 ave 434 max 0 min Histogram: 16 0 0 0 0 0 0 1 5 10 Nghost: 3938.59 ave 7419 max 466 min Histogram: 8 0 0 8 0 0 8 0 0 8 Neighs: 94921.5 ave 248071 max 0 min Histogram: 16 0 0 0 1 3 0 5 3 4 Total # of neighbors = 3037489 Ave neighs/atom = 475.57367 Ave special neighs/atom = 1.8738062 Neighbor list builds = 6 Dangerous builds = 1 undump sci log 2.3_Velocities.out