#------------------------------------------------------------------------------- # 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 = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32729257 grid = 40 40 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0030709373 estimated relative force accuracy = 9.2480364e-06 using double precision KISS FFT 3d grid and FFT values/proc = 7803 3200 generated 0 of 28 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) = 12.67 | 12.78 | 12.97 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 4347.5885 25294.567 165806.55 65360.011 1.3291045 -182068.53 -170970.75 -144380.35 13693.552 -4993.2992 9446.341 77062.241 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 5.4569682e-12 -9.094947e-13 -2.1827873e-11 56 914.60735 2060.3589 5823.8722 65360.011 1.3291045 -5854.5713 -5769.0446 -5848.0006 301.706 -595.95086 177.43204 -117604.23 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 1.2612134e-12 -9.5035091e-13 6.8212103e-13 Loop time of 0.838674 on 32 procs for 56 steps with 6387 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 = 77062.240650099 -117461.876780563 -117604.22515653 Force two-norm initial, final = 25294.567 2060.3589 Force max component initial, final = 4347.5885 914.60735 Final line search alpha, max atom move = 3.5972053e-05 0.032900304 Iterations, force evaluations = 56 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31064 | 0.35896 | 0.40907 | 4.3 | 42.80 Bond | 0.0019045 | 0.0022676 | 0.0027891 | 0.4 | 0.27 Kspace | 0.31047 | 0.36069 | 0.40917 | 4.3 | 43.01 Neigh | 0.040593 | 0.040937 | 0.041264 | 0.1 | 4.88 Comm | 0.064675 | 0.065793 | 0.067097 | 0.2 | 7.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01003 | | | 1.20 Nlocal: 199.594 ave 222 max 177 min Histogram: 2 1 6 1 7 3 5 1 3 3 Nghost: 4424.69 ave 4497 max 4372 min Histogram: 2 2 9 5 3 4 2 1 3 1 Neighs: 62060.1 ave 71265 max 52757 min Histogram: 3 1 2 3 9 3 3 5 1 2 Total # of neighbors = 1985922 Ave neighs/atom = 310.93189 Ave special neighs/atom = 1.8738062 Neighbor list builds = 20 Dangerous builds = 6 undump sci log 2.3_Velocities.out