#------------------------------------------------------------------------------- # 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 | 15.05 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 8095.3498 65113.855 167620.48 278556.86 1.3074059 -163329.42 -176288.33 -163243.67 -1666.9237 -8869.1895 5588.9889 359474.56 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 3.8198777e-11 6.3664629e-12 -1.1368684e-12 58 32219.869 49142.734 6715.6188 278556.86 1.3074059 -6087.3183 -7466.6222 -6592.9159 548.02293 -551.39436 605.72524 -419019.55 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -2.3874236e-12 -8.1712415e-12 5.7269745e-12 Loop time of 3.99489 on 32 procs for 58 steps with 27300 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 = 359474.563230303 -418094.035634493 -419019.54505097 Force two-norm initial, final = 65113.855 49142.734 Force max component initial, final = 8095.3498 32219.869 Final line search alpha, max atom move = 1.969919e-06 0.06347053 Iterations, force evaluations = 58 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5882 | 1.7498 | 1.9273 | 6.3 | 43.80 Bond | 0.010736 | 0.01171 | 0.012908 | 0.5 | 0.29 Kspace | 1.4237 | 1.6014 | 1.7632 | 6.6 | 40.09 Neigh | 0.38479 | 0.38586 | 0.38667 | 0.1 | 9.66 Comm | 0.2047 | 0.20937 | 0.21165 | 0.5 | 5.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03677 | | | 0.92 Nlocal: 853.125 ave 896 max 819 min Histogram: 2 6 2 6 5 1 4 1 3 2 Nghost: 7255.38 ave 7326 max 7137 min Histogram: 1 0 4 0 4 5 5 3 5 5 Neighs: 266106 ave 293475 max 245049 min Histogram: 3 4 3 5 2 5 5 2 1 2 Total # of neighbors = 8515378 Ave neighs/atom = 311.91861 Ave special neighs/atom = 1.892967 Neighbor list builds = 46 Dangerous builds = 10 undump sci log 2.3_Velocities.out