#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32734069 grid = 45 45 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0029667961 estimated relative force accuracy = 8.9344182e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9396 4050 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 8 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) = 12.88 | 13.01 | 13.47 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 6824.4448 28501.707 132901.95 92859.489 1.3074058 -138644.68 -130547.65 -129513.52 11590.82 -2874.8987 2424.0316 98708.72 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -1.3244517e-11 2.410161e-11 1.0913936e-11 33 1833.0849 3776.5659 16276.02 92859.489 1.3074058 -16451.694 -16706.5 -15669.864 -683.86944 -325.33421 865.93194 -133923.49 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -3.5527137e-13 1.8758328e-12 -1.563194e-13 Loop time of 1.11025 on 32 procs for 33 steps with 9101 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 98708.7195922548 -133846.237329861 -133923.486793929 Force two-norm initial, final = 28501.707 3776.5659 Force max component initial, final = 6824.4448 1833.0849 Final line search alpha, max atom move = 2.4761364e-06 0.0045389683 Iterations, force evaluations = 33 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40394 | 0.47034 | 0.53033 | 4.3 | 42.36 Bond | 0.0025392 | 0.0030168 | 0.0034802 | 0.4 | 0.27 Kspace | 0.39762 | 0.45804 | 0.52415 | 4.4 | 41.26 Neigh | 0.084164 | 0.084455 | 0.084679 | 0.0 | 7.61 Comm | 0.0827 | 0.083504 | 0.084464 | 0.2 | 7.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01089 | | | 0.98 Nlocal: 284.406 ave 306 max 254 min Histogram: 2 1 1 3 2 8 7 0 2 6 Nghost: 4989.38 ave 5042 max 4918 min Histogram: 1 1 3 0 6 4 8 4 4 1 Neighs: 88732.7 ave 102166 max 75452 min Histogram: 1 0 2 10 5 4 3 4 2 1 Total # of neighbors = 2839447 Ave neighs/atom = 311.99286 Ave special neighs/atom = 1.8929788 Neighbor list builds = 26 Dangerous builds = 10 undump sci log 2.3_Velocities.out