#------------------------------------------------------------------------------- # 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 = 0.0366 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2558037 grid = 32 36 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0037013534 estimated relative force accuracy = 1.1146516e-05 using double precision KISS FFT 3d grid and FFT values/proc = 6992 2304 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 7 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) = 13.24 | 13.7 | 14.07 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 3278.0557 13256.451 -47145.608 138325.03 1.3164891 46500.663 47658.199 47277.963 -2807.8596 -1920.5947 -2370.2779 -264519.47 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 2.6147973e-12 5.1159077e-13 4.6611603e-12 100 34.432142 138.73638 -7352.5749 138325.03 1.3164891 9095.8676 5791.0369 7170.8202 47.840149 -33.453258 -655.1025 -298956.66 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 -1.0196288e-12 7.531753e-13 -3.7143622e-12 200 18.423461 77.392381 -6954.9929 138325.03 1.3164891 8653.475 5406.1627 6805.341 177.0867 -19.564321 -678.41883 -299454.63 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 -5.1718629e-12 1.1084467e-12 -1.9824142e-12 300 7.3304173 49.283835 -6734.9155 138325.03 1.3164891 8411.3668 5130.1015 6663.2783 159.64034 -0.11858521 -728.42765 -299665.11 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 2.3071545e-12 1.7585933e-13 2.4202862e-12 400 6.4236585 31.664108 -6730.4771 138325.03 1.3164891 8449.0078 5053.437 6688.9865 150.38315 -6.3865414 -775.36935 -299792.49 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 6.1994854e-13 -2.5268676e-12 2.6378899e-12 500 5.7237762 30.526982 -6610.1988 138325.03 1.3164891 8331.4099 4926.5278 6572.6586 96.809836 31.080083 -771.5109 -299892.98 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 -3.3422154e-12 -1.3411494e-12 1.4210855e-13 600 4.5984203 22.316262 -6616.5351 138325.03 1.3164891 8348.5389 4910.37 6590.6965 86.307324 -11.681124 -824.27089 -299949.07 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 2.2992719e-12 2.2732927e-12 -3.1290526e-12 700 4.0095387 19.400536 -6544.6101 138325.03 1.3164891 8245.8645 4914.0405 6473.9254 65.73806 24.376965 -879.026 -299985.79 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 -2.9203306e-12 2.3847591e-12 -4.9249493e-13 800 3.8994832 23.385923 -6451.9177 138325.03 1.3164891 8200.8933 4848.6899 6306.1701 93.708977 59.820638 -882.42357 -300018.97 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 -1.5265567e-12 -4.8228088e-13 -2.2741808e-12 900 2.1096171 14.7574 -6326.2769 138325.03 1.3164891 8126.0101 4731.8579 6120.9628 108.18728 105.95987 -930.9872 -300053.48 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 1.7892354e-12 5.4356519e-13 6.4011019e-12 1000 1.905432 14.928667 -6119.7408 138325.03 1.3164891 7959.1436 4575.145 5824.934 116.47645 107.54523 -940.80717 -300076.98 39.00424 48.916 72.5 1.5707963 1.5707963 1.5707963 -7.2342132e-13 6.1883831e-13 -2.3825386e-12 Loop time of 19.9746 on 32 procs for 1000 steps with 12941 atoms 98.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -264519.468731645 -300076.762723883 -300076.978971415 Force two-norm initial, final = 13256.451 14.928667 Force max component initial, final = 3278.0557 1.905432 Final line search alpha, max atom move = 0.0019073336 0.0036342944 Iterations, force evaluations = 1000 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.306 | 10.519 | 13.66 | 46.2 | 52.66 Bond | 0.032486 | 0.041706 | 0.060629 | 5.0 | 0.21 Kspace | 4.8065 | 7.9693 | 10.192 | 53.5 | 39.90 Neigh | 0.32563 | 0.32649 | 0.32707 | 0.1 | 1.63 Comm | 0.92007 | 0.95292 | 0.99058 | 2.3 | 4.77 Output | 0.0071372 | 0.0071455 | 0.0072951 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1582 | | | 0.79 Nlocal: 404.406 ave 465 max 345 min Histogram: 1 3 6 4 7 1 2 0 2 6 Nghost: 7967.19 ave 8342 max 7668 min Histogram: 5 3 0 12 3 1 0 0 3 5 Neighs: 218384 ave 277325 max 164273 min Histogram: 1 4 3 7 7 2 0 0 5 3 Total # of neighbors = 6988274 Ave neighs/atom = 540.01035 Ave special neighs/atom = 2.0236458 Neighbor list builds = 37 Dangerous builds = 0 undump sci log 2.3_Velocities.out