#------------------------------------------------------------------------------- # 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 = 0.024 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2563291 grid = 24 36 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0033592717 estimated relative force accuracy = 1.0116347e-05 using double precision KISS FFT 3d grid and FFT values/proc = 5472 1728 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 = 5 8 10 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) = 13.06 | 13.15 | 13.33 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 7294.2105 29808.112 152426.34 91446.309 1.3291045 -142268.89 -169017.8 -145992.33 5911.7635 180.7211 -11638.175 99227.189 28.02072 49.094524 66.47431 1.5707963 1.5707963 1.5707963 -1.2846613e-11 -1.8189894e-11 -4.5474735e-12 62 17204.412 36908.257 6294.2061 91446.309 1.3291045 -6227.3445 -6864.9447 -5790.329 528.43417 830.20877 233.57169 -165906.2 28.02072 49.094524 66.47431 1.5707963 1.5707963 1.5707963 7.2475359e-12 4.0117243e-11 8.3844043e-12 Loop time of 2.81047 on 32 procs for 62 steps with 8938 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 99227.1887321314 -164773.043287881 -165906.200437731 Force two-norm initial, final = 29808.112 36908.257 Force max component initial, final = 7294.2105 17204.412 Final line search alpha, max atom move = 1.8963275e-05 0.32625199 Iterations, force evaluations = 62 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4848 | 1.6816 | 1.9503 | 8.9 | 59.83 Bond | 0.0050206 | 0.0058769 | 0.007036 | 0.7 | 0.21 Kspace | 0.46006 | 0.72891 | 0.92689 | 13.5 | 25.94 Neigh | 0.15828 | 0.15903 | 0.15969 | 0.1 | 5.66 Comm | 0.2061 | 0.21153 | 0.2143 | 0.5 | 7.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02351 | | | 0.84 Nlocal: 279.312 ave 309 max 253 min Histogram: 2 4 2 7 4 1 4 4 3 1 Nghost: 7078.5 ave 7232 max 6981 min Histogram: 5 5 5 3 2 5 3 1 0 3 Neighs: 156835 ave 182051 max 138370 min Histogram: 3 5 2 6 5 2 3 2 2 2 Total # of neighbors = 5018718 Ave neighs/atom = 561.50347 Ave special neighs/atom = 1.8722309 Neighbor list builds = 32 Dangerous builds = 10 undump sci log 2.3_Velocities.out