#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25787546 grid = 30 30 48 stencil order = 5 estimated absolute RMS force accuracy = 0.002900781 estimated relative force accuracy = 8.7356158e-06 using double precision KISS FFT 3d grid and FFT values/proc = 6292 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 11 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) = 13.07 | 13.17 | 13.65 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 5855.7826 25118.03 126872.46 92859.485 1.3074059 -130776.29 -130076.04 -119765.04 1112.2895 6962.169 10673.178 98705.565 35.89352 35.89352 72.07658 1.5707963 1.5707963 1.5707963 2.5011104e-11 -1.1368684e-11 8.412826e-12 29 4749.3286 8388.569 25798.024 92859.485 1.3074059 -26697.554 -25995.545 -24700.972 1067.0847 796.86163 -1269.6809 -118915.54 35.89352 35.89352 72.07658 1.5707963 1.5707963 1.5707963 -8.2920337e-12 5.8548721e-12 -1.6910917e-12 Loop time of 2.53551 on 32 procs for 29 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 98705.5647530573 -119140.836556922 -118915.539793342 Force two-norm initial, final = 25118.03 8388.569 Force max component initial, final = 5855.7826 4749.3286 Final line search alpha, max atom move = 0.00015539074 0.73800167 Iterations, force evaluations = 29 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89663 | 1.147 | 1.6021 | 13.4 | 45.24 Bond | 0.0035591 | 0.0043228 | 0.005785 | 0.8 | 0.17 Kspace | 0.61947 | 1.0768 | 1.3268 | 13.8 | 42.47 Neigh | 0.13579 | 0.13665 | 0.1376 | 0.1 | 5.39 Comm | 0.14702 | 0.15017 | 0.15359 | 0.4 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02051 | | | 0.81 Nlocal: 284.406 ave 325 max 247 min Histogram: 4 1 4 3 4 5 4 3 3 1 Nghost: 7384.78 ave 7590 max 7165 min Histogram: 3 3 1 5 3 5 3 2 4 3 Neighs: 160181 ave 193481 max 128364 min Histogram: 2 3 4 3 5 3 4 3 4 1 Total # of neighbors = 5125783 Ave neighs/atom = 563.21097 Ave special neighs/atom = 1.8929788 Neighbor list builds = 23 Dangerous builds = 7 undump sci log 2.3_Velocities.out