#------------------------------------------------------------------------------- # 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 = 0.0008 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.33551858 grid = 12 27 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0014989736 estimated relative force accuracy = 4.5141144e-06 using double precision KISS FFT 3d grid and FFT values/proc = 12369 4032 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 3 5 4 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) = 12.84 | 12.85 | 12.86 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 0 244.31484 1652.7295 -81053.369 5673.0468 0.53497144 87585.044 70424.064 85151 -2296.4228 265.29654 1000.6639 -4784.5539 9.89371 25.5783 22.8 1.5707963 1.5707963 1.7542479 -1.4210855e-14 -2.8421709e-14 2.4868996e-13 100 3.0528323 15.977743 -2734.1701 5673.0468 0.53497144 6594.7041 1653.3602 -45.554034 81.830037 -36.361564 -926.46655 -6270.5288 9.89371 25.5783 22.8 1.5707963 1.5707963 1.7542479 1.7230661e-13 -5.2802207e-13 4.8849813e-14 200 0.21301429 1.5298824 -2576.1629 5673.0468 0.53497144 6443.8095 1199.6685 85.010534 9.2112079 -3.4091351 -661.54039 -6274.0536 9.89371 25.5783 22.8 1.5707963 1.5707963 1.7542479 1.7263968e-14 2.6090241e-14 1.7297275e-13 225 0.14179393 0.97674097 -2566.8748 5673.0468 0.53497144 6423.5554 1169.8462 107.22272 -10.88212 -0.76541569 -673.34483 -6274.0859 9.89371 25.5783 22.8 1.5707963 1.5707963 1.7542479 -1.3984647e-13 1.1250723e-13 2.0422553e-13 Loop time of 0.578152 on 2 procs for 225 steps with 192 atoms 99.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -4784.55394511616 -6274.08511261572 -6274.08591110258 Force two-norm initial, final = 1652.7295 0.97674097 Force max component initial, final = 244.31484 0.14179393 Final line search alpha, max atom move = 0.0013893555 0.00019700218 Iterations, force evaluations = 225 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16151 | 0.16655 | 0.1716 | 1.2 | 28.81 Bond | 0.003054 | 0.0030576 | 0.0030612 | 0.0 | 0.53 Kspace | 0.38744 | 0.39244 | 0.39744 | 0.8 | 67.88 Neigh | 0.0021326 | 0.0021381 | 0.0021436 | 0.0 | 0.37 Comm | 0.0093981 | 0.0094957 | 0.0095933 | 0.1 | 1.64 Output | 0.00017243 | 0.00017775 | 0.00018308 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004287 | | | 0.74 Nlocal: 96 ave 96 max 96 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 1751.5 ave 1758 max 1745 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 14341 ave 14756 max 13926 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 28682 Ave neighs/atom = 149.38542 Ave special neighs/atom = 2.3333333 Neighbor list builds = 3 Dangerous builds = 0 undump sci Total wall time: 0:00:00