#------------------------------------------------------------------------------- # 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 = 0.0216 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32363871 grid = 48 48 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0035203731 estimated relative force accuracy = 1.0601499e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11191 4608 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 9 9 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) = 13.45 | 13.55 | 13.75 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 4474.2431 30229.25 111685.3 134167.59 1.2789064 -119835.01 -105332.74 -109888.14 4341.9792 688.54964 10998.346 139106.84 49.10328 49.10328 55.645058 1.5707963 1.5707963 1.5707963 1.2164492e-11 -2.7284841e-12 9.3223207e-12 50 6154.5942 11077.079 5960.3354 134167.59 1.2789064 -6486.6954 -4443.0835 -6951.2272 29.896473 334.1455 68.838209 -177045.52 49.10328 49.10328 55.645058 1.5707963 1.5707963 1.5707963 -5.6843419e-13 5.7553962e-13 -2.5579538e-13 Loop time of 2.11826 on 32 procs for 50 steps with 13126 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 139106.842553891 -176584.925071188 -177045.516667449 Force two-norm initial, final = 30229.25 11077.079 Force max component initial, final = 4474.2431 6154.5942 Final line search alpha, max atom move = 1.2145194e-05 0.074748737 Iterations, force evaluations = 50 297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86099 | 0.97383 | 1.0856 | 5.9 | 45.97 Bond | 0.0060372 | 0.0065722 | 0.0073302 | 0.4 | 0.31 Kspace | 0.74772 | 0.86032 | 0.97324 | 6.3 | 40.61 Neigh | 0.11863 | 0.11887 | 0.11913 | 0.0 | 5.61 Comm | 0.13282 | 0.13898 | 0.1421 | 0.7 | 6.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01969 | | | 0.93 Nlocal: 410.188 ave 437 max 371 min Histogram: 2 0 3 1 4 4 6 7 2 3 Nghost: 5661.88 ave 5724 max 5594 min Histogram: 2 2 4 2 6 6 2 2 1 5 Neighs: 127793 ave 145140 max 113830 min Histogram: 5 0 3 4 6 8 1 2 1 2 Total # of neighbors = 4089379 Ave neighs/atom = 311.548 Ave special neighs/atom = 1.9037026 Neighbor list builds = 29 Dangerous builds = 10 undump sci log 2.3_Velocities.out