#------------------------------------------------------------------------------- # 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 4273.8087 24946.906 164384.29 65360.011 1.3291045 -180805.56 -169419.13 -142928.17 13516.512 -4905.6111 9581.5227 76622.455 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 7.2759576e-12 -1.546141e-11 -8.1854523e-12 53 7756.7411 16592.321 4860.4301 65360.011 1.3291045 -4915.3064 -4594.0134 -5071.9707 -908.34271 1245.569 -1666.4091 -118023.34 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -4.5474735e-13 7.5033313e-12 3.1690206e-12 Loop time of 1.14064 on 32 procs for 53 steps with 6387 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 76622.4554658078 -117922.764929906 -118023.335459444 Force two-norm initial, final = 24946.906 16592.321 Force max component initial, final = 4273.8087 7756.7411 Final line search alpha, max atom move = 0.00010907038 0.84603072 Iterations, force evaluations = 53 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44271 | 0.49964 | 0.56642 | 4.8 | 43.80 Bond | 0.0027248 | 0.0031618 | 0.0036056 | 0.4 | 0.28 Kspace | 0.42641 | 0.49307 | 0.55025 | 4.9 | 43.23 Neigh | 0.042579 | 0.042943 | 0.043229 | 0.1 | 3.76 Comm | 0.087708 | 0.089235 | 0.090812 | 0.3 | 7.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01258 | | | 1.10 Nlocal: 199.594 ave 223 max 180 min Histogram: 4 1 6 5 4 3 1 3 3 2 Nghost: 4417.03 ave 4482 max 4345 min Histogram: 1 0 2 9 6 3 4 2 2 3 Neighs: 62063.9 ave 71674 max 53579 min Histogram: 3 3 2 7 5 1 5 3 1 2 Total # of neighbors = 1986044 Ave neighs/atom = 310.95099 Ave special neighs/atom = 1.8738062 Neighbor list builds = 21 Dangerous builds = 5 undump sci log 2.3_Velocities.out