#------------------------------------------------------------------------------- # 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 = 0.0616 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32489129 grid = 72 72 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0034280733 estimated relative force accuracy = 1.0323541e-05 using double precision KISS FFT 3d grid and FFT values/proc = 19375 10368 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 = 14 14 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) = 14.62 | 14.77 | 15.06 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 4907.8825 49761.937 141343.02 278556.86 1.3074059 -140765.19 -143045.36 -140218.52 -5860.2488 4575.2089 -5286.7084 351142.55 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.5006663e-11 3.1377567e-11 1.3642421e-11 42 10638.94 19515.097 22887.281 278556.86 1.3074059 -22279.933 -23196.086 -23185.825 -663.52393 -115.06411 -625.04072 -380585.82 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.9085178e-11 -9.094947e-12 -3.623768e-12 Loop time of 4.67931 on 32 procs for 42 steps with 27300 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 351142.545833393 -380422.226711541 -380585.823144354 Force two-norm initial, final = 49761.937 19515.097 Force max component initial, final = 4907.8825 10638.94 Final line search alpha, max atom move = 4.4639975e-07 0.0047492199 Iterations, force evaluations = 42 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.896 | 2.1243 | 2.3451 | 8.3 | 45.40 Bond | 0.012362 | 0.013972 | 0.015275 | 0.5 | 0.30 Kspace | 1.6995 | 1.9187 | 2.1459 | 8.7 | 41.00 Neigh | 0.33979 | 0.34058 | 0.34132 | 0.1 | 7.28 Comm | 0.23582 | 0.24154 | 0.24506 | 0.5 | 5.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04025 | | | 0.86 Nlocal: 853.125 ave 896 max 799 min Histogram: 1 2 3 4 4 4 3 5 1 5 Nghost: 7272 ave 7421 max 7163 min Histogram: 7 5 0 3 3 6 0 3 2 3 Neighs: 266269 ave 297197 max 240495 min Histogram: 3 3 5 4 3 4 3 3 3 1 Total # of neighbors = 8520599 Ave neighs/atom = 312.10985 Ave special neighs/atom = 1.892967 Neighbor list builds = 40 Dangerous builds = 16 undump sci log 2.3_Velocities.out