#------------------------------------------------------------------------------- # 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 = 0.0216 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32534663 grid = 45 45 90 stencil order = 5 estimated absolute RMS force accuracy = 0.0032776969 estimated relative force accuracy = 9.870687e-06 using double precision KISS FFT 3d grid and FFT values/proc = 16200 6348 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 8 8 20 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) = 13.38 | 13.85 | 14.15 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 3084.7761 9592.414 -55559.974 192555.69 1.3951015 55525.961 57340.497 53813.464 -1.6393594 530.46614 -464.82938 -352595.47 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 -2.0463631e-12 -4.3200998e-12 2.7284841e-12 100 43.881278 139.67168 -7304.6212 192555.69 1.3951015 7383.2882 7412.0862 7118.4893 158.3838 122.12292 67.655884 -396287.62 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 5.1514348e-14 3.4710013e-12 3.1974423e-14 200 18.634436 71.624389 -7001.2288 192555.69 1.3951015 7037.9313 6994.8488 6970.9062 174.84814 118.53759 51.807612 -396988.96 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 2.4984459e-12 1.702638e-12 -2.0357049e-12 300 39.721661 64.475797 -6959.5401 192555.69 1.3951015 6968.6735 6948.4468 6961.4999 124.47549 157.55401 11.889292 -397257.78 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 1.7443824e-12 -1.0320633e-12 1.7497115e-12 400 10.226916 38.61102 -6863.9242 192555.69 1.3951015 6874.5612 6890.6225 6826.5889 92.493108 232.7308 17.410444 -397421.57 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 -1.7097435e-12 2.5828228e-12 -8.1978868e-13 500 19.820311 33.708423 -6804.7227 192555.69 1.3951015 6771.9614 6806.5862 6835.6205 119.0213 212.18562 13.133139 -397501.57 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 -2.1458391e-12 2.8883562e-12 1.0835777e-12 600 10.933638 23.855962 -6816.5316 192555.69 1.3951015 6779.5638 6801.342 6868.689 103.14388 206.70889 10.615339 -397542.42 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 -9.6234132e-13 1.4566126e-12 -9.4591002e-14 700 11.922252 20.825452 -6801.9357 192555.69 1.3951015 6760.2165 6805.3822 6840.2085 94.793788 216.21853 22.92027 -397564.33 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 -8.6064489e-13 -8.3755225e-13 1.1914914e-12 800 9.2258928 16.447563 -6775.9421 192555.69 1.3951015 6733.3616 6800.2759 6794.1888 85.134614 194.95236 9.1872179 -397587.72 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 -3.9357406e-13 -1.8540725e-12 1.9628743e-13 900 5.2389854 10.357281 -6780.7992 192555.69 1.3951015 6743.591 6815.6624 6783.1443 86.008805 196.28099 3.8352418 -397600.2 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 -2.8590463e-12 2.6547653e-12 1.5318857e-12 1000 5.7085347 9.995585 -6778.9243 192555.69 1.3951015 6747.0151 6817.4698 6772.2878 92.63121 185.30901 7.0747327 -397604.37 40.9194 40.9194 115 1.5707963 1.5707963 1.5707963 1.8767765e-12 -7.800427e-13 -4.4142467e-13 Loop time of 17.0713 on 32 procs for 1000 steps with 15126 atoms 98.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -352595.467056651 -397604.309088714 -397604.369399282 Force two-norm initial, final = 9592.414 9.995585 Force max component initial, final = 3084.7761 5.7085347 Final line search alpha, max atom move = 0.0012590305 0.0071872195 Iterations, force evaluations = 1000 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7 | 6.1279 | 8.5986 | 104.7 | 35.90 Bond | 0.0023406 | 0.039937 | 0.060544 | 10.9 | 0.23 Kspace | 7.252 | 9.7637 | 14.288 | 84.6 | 57.19 Neigh | 0.15323 | 0.1542 | 0.15591 | 0.2 | 0.90 Comm | 0.62989 | 0.79441 | 0.86802 | 10.3 | 4.65 Output | 0.0059456 | 0.0059565 | 0.006136 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1852 | | | 1.08 Nlocal: 472.688 ave 587 max 240 min Histogram: 8 0 0 0 0 1 3 0 3 17 Nghost: 5151.97 ave 6166 max 3417 min Histogram: 4 4 0 0 4 4 0 0 0 16 Neighs: 127618 ave 183558 max 29018 min Histogram: 8 0 0 0 2 2 0 0 8 12 Total # of neighbors = 4083766 Ave neighs/atom = 269.98321 Ave special neighs/atom = 1.65199 Neighbor list builds = 29 Dangerous builds = 0 undump sci log 2.3_Velocities.out