#------------------------------------------------------------------------------- # 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 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0406 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25956456 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0028924598 estimated relative force accuracy = 8.7105569e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13068 4800 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 = 5 7 13 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) = 15.07 | 15.36 | 16.09 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 88.839974 3233.1467 353890.36 143799.62 1.371895 -336283.66 -356525.47 -368861.97 -6909.482 2438.2743 1767.4412 -160736.69 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.032793961 0.089658291 0.33315657 100 24.044548 108.6371 329691.76 143799.62 1.371895 -312587.02 -331978.69 -344509.57 -7034.8901 2298.1362 1614.963 -172358.96 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.73778254 4.5040819 -1.5359982 200 11.935604 53.230379 329688.15 143799.62 1.371895 -312736.39 -332053.72 -344274.33 -7126.3968 2307.5662 1637.4408 -172810.33 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.96010827 -3.518429 -25.799396 300 7.4687943 36.321642 329786.86 143799.62 1.371895 -312854.92 -332202.37 -344303.29 -7107.2776 2369.5425 1644.3187 -172956.98 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -7.6464242 -14.73533 -2.6631484 400 3.3593504 28.121887 329815.06 143799.62 1.371895 -312935.82 -332280.55 -344228.83 -7120.4466 2395.1234 1644.9888 -173051.66 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 4.4050653 -4.1997074 -0.96495506 500 3.7170817 19.416208 329818.98 143799.62 1.371895 -312965.19 -332333.67 -344158.08 -7148.9858 2460.4314 1683.7556 -173117.08 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -1.8959165 -1.7045045 -5.0305032 600 3.5652002 23.150777 329878.99 143799.62 1.371895 -313058.99 -332369.35 -344208.63 -7136.3415 2478.4743 1668.8615 -173147.06 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.9952416 3.4842291 -3.308499 700 3.0919446 14.100353 329910.78 143799.62 1.371895 -313083.71 -332430.44 -344218.18 -7126.2269 2481.1673 1679.7072 -173176.87 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 -2.1770567 5.4284379 3.5792065 800 2.5850492 11.206122 329931.39 143799.62 1.371895 -313087.08 -332449.4 -344257.68 -7141.2761 2477.8754 1673.0999 -173190.09 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 7.1566893 2.6272105 -0.35540926 900 1.3835165 12.083235 329932.63 143799.62 1.371895 -313106.16 -332446.38 -344245.35 -7144.0899 2487.2015 1644.1596 -173204.77 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 4.6407555 6.5867951 0.7612356 1000 3.9967077 16.920538 329967.39 143799.62 1.371895 -313186.97 -332477.48 -344237.7 -7127.9 2487.7126 1654.1671 -173223.57 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 5.0339942 8.1642782 1.0242694 1100 1.6252065 7.2320494 329987.59 143799.62 1.371895 -313206.78 -332495.58 -344260.41 -7126.6346 2483.0233 1646.3104 -173234.51 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 0.57743741 7.9399941 1.7096976 1200 1.33205 8.5878019 329983.22 143799.62 1.371895 -313201.79 -332503.01 -344244.85 -7136.3451 2478.0165 1636.8123 -173242.48 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 3.23129 6.9626267 1.5920248 1300 1.8452557 9.003478 329991.8 143799.62 1.371895 -313222.11 -332512.89 -344240.4 -7131.2063 2489.4853 1618.9095 -173249.61 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.8589098 7.2036469 0.33315428 1400 0.15289551 1.4624723 329988.86 143799.62 1.371895 -313216.49 -332509.03 -344241.06 -7132.5823 2497.5101 1617.5465 -173252.15 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 1.9059829 6.4249512 0.24487471 1500 0.11965529 1.4168228 329988.76 143799.62 1.371895 -313210.49 -332513.97 -344241.82 -7131.2507 2492.8409 1620.9481 -173252.35 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.4132576 5.4475633 0.33190499 1519 0.1503726 0.95841853 329987.86 143799.62 1.371895 -313209.11 -332513.96 -344240.5 -7130.8246 2492.0655 1621.1105 -173252.37 33.78995 48.916 87 1.5707963 1.5707963 1.5707963 2.3873338 5.4558279 0.4273227 Loop time of 54.0063 on 16 procs for 1519 steps with 13901 atoms 98.6% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -160736.686234757 -173252.373392756 -173252.374862435 Force two-norm initial, final = 3233.1467 0.95841853 Force max component initial, final = 88.839974 0.1503726 Final line search alpha, max atom move = 0.0014015682 0.00021075746 Iterations, force evaluations = 1519 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.34 | 32.541 | 44.904 | 122.0 | 60.25 Bond | 0.10868 | 0.12476 | 0.15727 | 5.1 | 0.23 Kspace | 6.9 | 19.298 | 24.502 | 158.9 | 35.73 Neigh | 0.65922 | 0.66016 | 0.66089 | 0.1 | 1.22 Comm | 1.0514 | 1.0764 | 1.1269 | 2.6 | 1.99 Output | 0.0052369 | 0.0052586 | 0.0054999 | 0.1 | 0.01 Modify | 0.006952 | 0.009978 | 0.013792 | 1.9 | 0.02 Other | | 0.2916 | | | 0.54 Nlocal: 868.812 ave 1046 max 789 min Histogram: 8 3 1 0 0 0 0 0 0 4 Nghost: 10472.4 ave 10714 max 10068 min Histogram: 4 0 0 0 0 0 4 0 4 4 Neighs: 486440 ave 671108 max 403741 min Histogram: 8 3 1 0 0 0 0 0 0 4 Total # of neighbors = 7783040 Ave neighs/atom = 559.89066 Ave special neighs/atom = 1.8838932 Neighbor list builds = 38 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out