#------------------------------------------------------------------------------- # 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 = 0.0008 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.34435248 grid = 12 12 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0015842633 estimated relative force accuracy = 4.7709617e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8379 2016 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 3 2 5 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 12.67 | 12.67 | 12.67 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 78.432622 725.6942 -43897.957 1719.0835 1.7654279 44176.715 66628.248 20888.908 -0.047342945 33132.86 0.26193689 -5870.5308 9.975 7.186 24.267 1.5707963 1.7240362 1.5707963 -1.438849e-13 2.1316282e-14 -3.9497919e-13 100 0.250149 1.8749095 -24047.117 1719.0835 1.7654279 21534.271 38151.554 12455.527 3.1834686 108.665 2.9139972 -6480.4952 9.975 7.186 24.267 1.5707963 1.7240362 1.5707963 6.4330485e-14 -1.89182e-13 9.5312647e-14 127 0.11044269 0.95657463 -23954.896 1719.0835 1.7654279 21459.919 37694.814 12709.955 1.5878746 256.57392 1.9700467 -6480.5094 9.975 7.186 24.267 1.5707963 1.7240362 1.5707963 3.5916409e-13 2.0075608e-13 -2.5264513e-13 Loop time of 0.357467 on 2 procs for 127 steps with 192 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -5870.53076385731 -6480.50818720901 -6480.5094144827 Force two-norm initial, final = 725.6942 0.95657463 Force max component initial, final = 78.432622 0.11044269 Final line search alpha, max atom move = 0.0013832969 0.00015277503 Iterations, force evaluations = 127 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19657 | 0.19726 | 0.19795 | 0.2 | 55.18 Bond | 0.0013703 | 0.0013736 | 0.0013769 | 0.0 | 0.38 Kspace | 0.13976 | 0.14046 | 0.14116 | 0.2 | 39.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015413 | 0.015456 | 0.015499 | 0.0 | 4.32 Output | 8.3405e-05 | 8.7238e-05 | 9.1071e-05 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002832 | | | 0.79 Nlocal: 96 ave 97 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3863 ave 3864 max 3862 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 34024 ave 34379 max 33669 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 68048 Ave neighs/atom = 354.41667 Ave special neighs/atom = 2.3333333 Neighbor list builds = 0 Dangerous builds = 0 undump sci log 2.3_Minimization.out