#------------------------------------------------------------------------------- # 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 = 0.002 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26666025 grid = 12 24 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0016600455 estimated relative force accuracy = 4.9991778e-06 using double precision KISS FFT 3d grid and FFT values/proc = 11191 3456 generated 0 of 10 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 = 3 4 5 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 13.05 | 13.25 | 13.44 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 55.510554 418.14043 -2604.9821 7809.477 0.97154971 2659.9963 -2232.5624 7387.5123 226.38613 892.67549 720.64899 -15763.655 9.75106 24.458001 33.27397 1.5707963 1.5707963 1.7492912 -4.7606363e-13 3.723688e-13 -4.8672177e-13 100 1.559394 9.1331591 305.84481 7809.477 0.97154971 3157.9737 -3508.3484 -567.15977 -24.584949 2.1600211 -902.7075 -16057.447 9.75106 24.458001 33.27397 1.5707963 1.5707963 1.7492912 3.9571124e-13 1.2012613e-12 3.1086245e-13 200 0.30308689 1.6511989 -406.93426 7809.477 0.97154971 4674.7655 -3614.8661 160.90339 1.0123938 0.37254135 -679.62445 -16067.913 9.75106 24.458001 33.27397 1.5707963 1.5707963 1.7492912 7.5298101e-13 9.1118779e-13 -1.174616e-13 209 0.10796737 0.93316318 -394.4222 7809.477 0.97154971 4670.1963 -3636.0261 149.09632 -1.9261951 -9.1105414 -690.68255 -16067.927 9.75106 24.458001 33.27397 1.5707963 1.5707963 1.7492912 3.01148e-13 6.594586e-13 6.2660988e-13 Loop time of 1.83003 on 2 procs for 209 steps with 480 atoms 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -15763.6550527412 -16067.9263122959 -16067.9267126869 Force two-norm initial, final = 418.14043 0.93316318 Force max component initial, final = 55.510554 0.10796737 Final line search alpha, max atom move = 0.001574125 0.00016995413 Iterations, force evaluations = 209 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67448 | 1.0333 | 1.3921 | 35.3 | 56.46 Bond | 0.0048455 | 0.004868 | 0.0048904 | 0.0 | 0.27 Kspace | 0.37734 | 0.7358 | 1.0943 | 41.8 | 40.21 Neigh | 0.011994 | 0.011998 | 0.012001 | 0.0 | 0.66 Comm | 0.036597 | 0.037515 | 0.038433 | 0.5 | 2.05 Output | 0.00019148 | 0.00019732 | 0.00020315 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006386 | | | 0.35 Nlocal: 240 ave 241 max 239 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 5228 ave 5229 max 5227 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 113722 ave 157728 max 69717 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 227445 Ave neighs/atom = 473.84375 Ave special neighs/atom = 2.3333333 Neighbor list builds = 3 Dangerous builds = 0 undump sci Total wall time: 0:00:01