#------------------------------------------------------------------------------- # 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 = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25412453 grid = 30 30 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0036519507 estimated relative force accuracy = 1.0997741e-05 using double precision KISS FFT 3d grid and FFT values/proc = 5236 1800 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 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) = 13.11 | 13.2 | 13.39 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 13287.67 43049.391 143255.5 93962.523 1.2789064 -137315.97 -144035.84 -148414.68 4811.3083 9293.0619 1335.6944 101043.18 40.919 40.919 56.118318 1.5707963 1.5707963 1.5707963 4.1154635e-11 -3.3196557e-11 -1.3642421e-12 39 890.78552 2281.147 7623.0829 93962.523 1.2789064 -8137.8984 -6742.0266 -7989.3238 -153.72253 239.7213 -374.17103 -116752.7 40.919 40.919 56.118318 1.5707963 1.5707963 1.5707963 -3.0979663e-12 -9.4502184e-13 -6.2527761e-13 Loop time of 1.64951 on 32 procs for 39 steps with 9188 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 = 101043.179949963 -116639.658988152 -116752.70173689 Force two-norm initial, final = 43049.391 2281.147 Force max component initial, final = 13287.67 890.78552 Final line search alpha, max atom move = 8.3322516e-06 0.007422249 Iterations, force evaluations = 39 227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88993 | 1.0009 | 1.1319 | 6.7 | 60.68 Bond | 0.0031698 | 0.0036332 | 0.0042754 | 0.4 | 0.22 Kspace | 0.27009 | 0.40218 | 0.51289 | 10.6 | 24.38 Neigh | 0.1013 | 0.10163 | 0.10186 | 0.0 | 6.16 Comm | 0.12435 | 0.12714 | 0.13007 | 0.5 | 7.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01404 | | | 0.85 Nlocal: 287.125 ave 312 max 259 min Histogram: 1 2 4 4 5 5 3 1 4 3 Nghost: 7341.25 ave 7428 max 7190 min Histogram: 1 0 2 3 1 5 5 8 3 4 Neighs: 161336 ave 180401 max 143525 min Histogram: 2 3 4 5 5 3 3 1 2 4 Total # of neighbors = 5162755 Ave neighs/atom = 561.90194 Ave special neighs/atom = 1.9037875 Neighbor list builds = 20 Dangerous builds = 4 undump sci log 2.3_Velocities.out