#------------------------------------------------------------------------------- # 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 = 0.0108 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25044719 grid = 30 30 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0033056861 estimated relative force accuracy = 9.9549755e-06 using double precision KISS FFT 3d grid and FFT values/proc = 6292 1800 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 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) = 11.17 | 12.67 | 14.03 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 5408.6291 21515.158 -14531.035 139673.96 0.614244 5664.8465 15777.525 22150.733 -272.92451 5370.349 -596.20351 -68009.07 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 1.2278178e-11 1.7905677e-12 9.777068e-12 100 44.575853 131.56069 -2480.4936 139673.96 0.614244 2528.9318 2918.6866 1993.8625 64.949603 -147.66602 -162.07225 -106018.02 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 4.3698378e-13 -2.6050273e-12 1.3171686e-12 200 18.636995 80.342521 -1829.5733 139673.96 0.614244 2129.5428 2299.1873 1059.9898 73.963349 -50.551311 -38.587999 -106553.61 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 -1.513456e-12 2.0250468e-13 1.2434498e-14 300 9.2891109 45.422559 -1408.7468 139673.96 0.614244 1827.1533 1975.9335 423.15355 11.264014 -19.421239 -5.714628 -106816.42 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 -2.2257751e-12 -2.1680435e-12 -5.7465144e-13 400 4.3131901 33.632822 -1302.6457 139673.96 0.614244 1801.0058 1876.6176 230.31366 -31.235366 -14.229722 -2.528633 -106906.31 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 -1.8438584e-12 -1.0187406e-12 -2.5206504e-12 500 3.4742227 25.184919 -1225.0978 139673.96 0.614244 1694.6134 1835.7729 144.90722 -70.5695 -0.35120398 -19.155172 -106978.13 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 -1.3713475e-12 -3.9303005e-12 8.3999474e-13 600 4.548477 18.49383 -1211.6597 139673.96 0.614244 1719.5007 1789.3313 126.14702 -25.217738 -10.260608 -61.899265 -107014.68 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 -1.3062329e-12 -1.8465229e-12 8.3866247e-13 700 2.85929 17.027988 -1204.3677 139673.96 0.614244 1728.9498 1793.7512 90.402202 -2.9179471 -17.176183 -64.7187 -107034.28 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 -2.0838886e-12 8.0202511e-13 -3.3306691e-13 800 1.1553646 6.935174 -1167.7721 139673.96 0.614244 1683.0608 1751.4584 68.797244 -14.478734 -28.021264 -89.877958 -107045.33 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 1.0615953e-12 -1.3902768e-12 -1.916689e-12 900 0.75634953 3.8363878 -1164.669 139673.96 0.614244 1673.7244 1742.0638 78.218888 -8.0819275 -8.1872702 -89.816194 -107052.9 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 1.3660739e-12 -3.4461323e-13 2.8643754e-13 1000 3.1090968 13.730499 -1139.7669 139673.96 0.614244 1639.2384 1722.3591 57.703162 -4.6900377 -6.0273754 -55.686743 -107060.49 40.632406 40.632406 84.6 1.5707963 1.5707963 1.5707963 -6.3327121e-13 -1.3850032e-13 -1.7472412e-12 Loop time of 15.5276 on 32 procs for 1000 steps with 6563 atoms 98.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -68009.0700613112 -107060.32388708 -107060.492458664 Force two-norm initial, final = 21515.158 13.730499 Force max component initial, final = 5408.6291 3.1090968 Final line search alpha, max atom move = 0.0016511225 0.0051334997 Iterations, force evaluations = 1000 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00068977 | 4.8386 | 12.317 | 229.5 | 31.16 Bond | 0.001278 | 0.018532 | 0.040734 | 12.1 | 0.12 Kspace | 2.1888 | 9.7134 | 14.66 | 163.4 | 62.56 Neigh | 0.40832 | 0.41053 | 0.41388 | 0.3 | 2.64 Comm | 0.1322 | 0.35665 | 0.48751 | 21.4 | 2.30 Output | 0.0063983 | 0.0064055 | 0.0065427 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1834 | | | 1.18 Nlocal: 205.094 ave 451 max 0 min Histogram: 16 0 0 0 0 0 1 3 0 12 Nghost: 3995.84 ave 7850 max 138 min Histogram: 8 0 0 4 4 1 7 0 0 8 Neighs: 102706 ave 268045 max 0 min Histogram: 16 0 0 0 0 4 4 0 2 6 Total # of neighbors = 3286587 Ave neighs/atom = 500.7751 Ave special neighs/atom = 1.9037026 Neighbor list builds = 37 Dangerous builds = 0 undump sci log 2.3_Velocities.out