#------------------------------------------------------------------------------- # 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 = 0.016 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26048984 grid = 30 36 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0034363188 estimated relative force accuracy = 1.0348372e-05 using double precision KISS FFT 3d grid and FFT values/proc = 3584 750 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 = 6 7 3 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) = 12.27 | 12.28 | 12.29 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 17.723276 167.51305 -1809.9109 37204.662 1.6314719 10151.166 -4160.0999 -561.33318 69.918168 60.018936 -3227.3273 -128469.21 39.00424 48.916 19.5 1.5707963 1.5707963 1.5707963 -2.8999025e-13 -1.1429746e-12 3.7658765e-12 100 0.57948863 9.5771673 -5362.8781 37204.662 1.6314719 12113.501 -2021.0206 5996.154 -89.109873 924.72624 -3115.0002 -128850.69 39.00424 48.916 19.5 1.5707963 1.5707963 1.5707963 6.9289019e-13 2.8578806e-12 -2.9132252e-13 200 0.14186446 3.1342545 -5193.8312 37204.662 1.6314719 12490.447 -2741.7952 5832.8421 -180.67577 1119.6092 -2986.8451 -128854.56 39.00424 48.916 19.5 1.5707963 1.5707963 1.5707963 1.8155477e-12 2.2135627e-12 2.0852209e-12 300 1.3090201 11.478979 -5136.6793 37204.662 1.6314719 12592.303 -2916.5097 5734.2445 -191.75146 1254.6109 -3090.7286 -128860.67 39.00424 48.916 19.5 1.5707963 1.5707963 1.5707963 1.5916157e-12 2.6343372e-12 -2.5857094e-12 400 0.53771776 6.4253304 -5104.567 37204.662 1.6314719 12805.773 -3191.6039 5699.532 -203.16058 1168.0785 -3272.0084 -128873.3 39.00424 48.916 19.5 1.5707963 1.5707963 1.5707963 1.2878587e-14 2.7822189e-13 2.100542e-13 500 0.46722529 5.3817791 -5090.6489 37204.662 1.6314719 12934.969 -3389.2819 5726.2595 -223.52126 1265.0067 -3392.7477 -128883.05 39.00424 48.916 19.5 1.5707963 1.5707963 1.5707963 -1.3183898e-13 3.205769e-13 -1.224576e-13 600 1.786877 13.582653 -5089.5438 37204.662 1.6314719 13073.067 -3455.0997 5650.6642 -287.12832 1285.9415 -3534.5455 -128890.47 39.00424 48.916 19.5 1.5707963 1.5707963 1.5707963 4.9669158e-12 -1.562861e-12 -1.7079671e-12 690 0.087003901 0.86902515 -5050.756 37204.662 1.6314719 13028.803 -3540.4399 5663.9051 -243.19124 1282.0251 -3549.4245 -128893 39.00424 48.916 19.5 1.5707963 1.5707963 1.5707963 4.9299453e-13 -3.6676218e-13 2.3067104e-12 Loop time of 4.34336 on 32 procs for 690 steps with 3840 atoms 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -128469.211903871 -128892.998988322 -128893.000471354 Force two-norm initial, final = 167.51305 0.86902515 Force max component initial, final = 17.723276 0.087003901 Final line search alpha, max atom move = 0.00143299 0.00012467572 Iterations, force evaluations = 690 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2048 | 2.6706 | 3.0477 | 19.4 | 61.49 Bond | 0.011271 | 0.01285 | 0.014828 | 0.9 | 0.30 Kspace | 0.75976 | 1.1369 | 1.6048 | 29.8 | 26.18 Neigh | 0.013587 | 0.013781 | 0.013928 | 0.1 | 0.32 Comm | 0.44629 | 0.45255 | 0.45827 | 0.4 | 10.42 Output | 0.0014362 | 0.0014405 | 0.0015126 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05527 | | | 1.27 Nlocal: 120 ave 128 max 113 min Histogram: 2 0 6 4 6 0 10 0 2 2 Nghost: 5670.94 ave 5714 max 5634 min Histogram: 4 2 2 8 4 2 2 4 0 4 Neighs: 71037.5 ave 80057 max 59505 min Histogram: 7 1 2 3 1 2 0 1 7 8 Total # of neighbors = 2273200 Ave neighs/atom = 591.97917 Ave special neighs/atom = 2.3333333 Neighbor list builds = 6 Dangerous builds = 0 undump sci log 2.3_Velocities.out