#------------------------------------------------------------------------------- # 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) = 0.25979226 grid = 36 36 36 stencil order = 5 estimated absolute RMS force accuracy = 0.0025175327 estimated relative force accuracy = 7.5814749e-06 using double precision KISS FFT 3d grid and FFT values/proc = 6400 2592 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 = 7 7 7 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) = 13.15 | 13.23 | 13.36 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 3776.1504 24812.031 127982.16 92859.489 1.3074058 -132912.44 -121864.44 -129169.6 5851.9205 -455.00968 -10146.567 89477.965 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 1.0686563e-11 9.8339115e-12 -1.8189894e-12 30 9311.8648 13973.319 12997.412 92859.489 1.3074058 -14969.47 -12027.765 -11995 -993.64808 -290.19107 -522.22283 -137729.95 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 2.2168933e-12 3.7516656e-12 -2.7498004e-11 Loop time of 1.54099 on 32 procs for 30 steps with 9101 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 = 89477.9650326609 -137431.095260102 -137729.950379642 Force two-norm initial, final = 24812.031 13973.319 Force max component initial, final = 3776.1504 9311.8648 Final line search alpha, max atom move = 2.0505701e-06 0.019094631 Iterations, force evaluations = 30 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65317 | 0.86703 | 1.034 | 8.7 | 56.26 Bond | 0.002639 | 0.0030686 | 0.0037253 | 0.4 | 0.20 Kspace | 0.25448 | 0.42167 | 0.63553 | 12.5 | 27.36 Neigh | 0.11472 | 0.11518 | 0.11558 | 0.1 | 7.47 Comm | 0.12056 | 0.1216 | 0.12264 | 0.2 | 7.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01245 | | | 0.81 Nlocal: 284.406 ave 314 max 242 min Histogram: 2 0 2 2 4 4 6 7 3 2 Nghost: 7399.62 ave 7479 max 7297 min Histogram: 1 2 2 4 2 5 5 5 4 2 Neighs: 160139 ave 191253 max 120571 min Histogram: 2 1 0 4 4 5 10 2 2 2 Total # of neighbors = 5124449 Ave neighs/atom = 563.06439 Ave special neighs/atom = 1.8929788 Neighbor list builds = 23 Dangerous builds = 6 undump sci log 2.3_Velocities.out