#------------------------------------------------------------------------------- # 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 = 0.0206 (../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 = 9196 2700 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) = 13.91 | 14.31 | 14.5 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 5681.3948 24882.56 125652.62 92859.485 1.3074059 -129536.2 -128516.42 -118905.23 1025.2471 6916.4778 10567.597 98226.382 35.89352 35.89352 72.07658 1.5707963 1.5707963 1.5707963 9.777068e-12 2.1373125e-11 -1.3187673e-11 45 19384.209 35195.517 12576.876 92859.485 1.3074059 -14197.267 -13009.131 -10524.23 166.86739 516.46042 979.06726 -142600.47 35.89352 35.89352 72.07658 1.5707963 1.5707963 1.5707963 1.4196644e-11 -3.0027536e-11 -2.8137492e-12 Loop time of 3.37474 on 16 procs for 45 steps with 9101 atoms 98.5% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 98226.3820508708 -141314.441002259 -142600.469357014 Force two-norm initial, final = 24882.56 35195.517 Force max component initial, final = 5681.3948 19384.209 Final line search alpha, max atom move = 3.2961112e-05 0.63892509 Iterations, force evaluations = 45 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9249 | 2.153 | 2.5575 | 12.4 | 63.80 Bond | 0.006939 | 0.0076675 | 0.0087022 | 0.5 | 0.23 Kspace | 0.4477 | 0.85471 | 1.0832 | 19.8 | 25.33 Neigh | 0.24019 | 0.24059 | 0.24125 | 0.1 | 7.13 Comm | 0.094719 | 0.097536 | 0.10129 | 0.6 | 2.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02128 | | | 0.63 Nlocal: 568.812 ave 622 max 518 min Histogram: 1 2 1 2 2 3 1 2 1 1 Nghost: 8970.25 ave 9190 max 8678 min Histogram: 1 1 0 2 2 2 3 2 0 3 Neighs: 320394 ave 369165 max 276362 min Histogram: 1 1 4 1 2 2 1 1 1 2 Total # of neighbors = 5126302 Ave neighs/atom = 563.26799 Ave special neighs/atom = 1.8929788 Neighbor list builds = 25 Dangerous builds = 8 undump sci log 2.3_Velocities.out