#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.024 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25869231 grid = 36 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0028157339 estimated relative force accuracy = 8.4794989e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9000 3024 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 = 7 5 9 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) = 13.91 | 14.32 | 14.52 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 4661.6651 25456.488 132896.46 91446.309 1.3291045 -137812.12 -129565.12 -131312.12 -997.94161 -3286.8528 13689.499 85782.429 45.402 32.1502 62.648044 1.5707963 1.5707963 1.5707963 -1.0459189e-11 5.6843419e-12 3.9790393e-12 35 5059.5786 7316.6877 14481.239 91446.309 1.3291045 -13422.07 -14644.032 -15377.614 727.95549 -63.134169 -1357.9079 -149001.71 45.402 32.1502 62.648044 1.5707963 1.5707963 1.5707963 -1.6200374e-12 -4.2632564e-13 3.375078e-12 Loop time of 2.44245 on 16 procs for 35 steps with 8938 atoms 98.7% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 85782.4286696626 -148936.07660056 -149001.705247797 Force two-norm initial, final = 25456.488 7316.6877 Force max component initial, final = 4661.6651 5059.5786 Final line search alpha, max atom move = 4.8426062e-07 0.0024501547 Iterations, force evaluations = 35 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4795 | 1.6198 | 1.7915 | 6.4 | 66.32 Bond | 0.0056031 | 0.0062153 | 0.0068144 | 0.4 | 0.25 Kspace | 0.36737 | 0.53963 | 0.68072 | 11.1 | 22.09 Neigh | 0.19004 | 0.19021 | 0.19046 | 0.0 | 7.79 Comm | 0.069993 | 0.071263 | 0.07264 | 0.3 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01537 | | | 0.63 Nlocal: 558.625 ave 598 max 517 min Histogram: 1 0 2 2 1 6 0 2 1 1 Nghost: 8923.12 ave 9075 max 8759 min Histogram: 1 1 2 3 0 1 3 3 1 1 Neighs: 313800 ave 347377 max 278171 min Histogram: 1 0 1 3 2 5 1 2 0 1 Total # of neighbors = 5020800 Ave neighs/atom = 561.73641 Ave special neighs/atom = 1.8722309 Neighbor list builds = 20 Dangerous builds = 8 undump sci log 2.3_Velocities.out