#------------------------------------------------------------------------------- # 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) = 0.2499137 grid = 32 32 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035866273 estimated relative force accuracy = 1.0801022e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7406 2048 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 14 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) = 11.3 | 12.98 | 14.63 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 98.743352 3209.066 12874.434 195013.51 0.62254678 -12705.36 -12976.086 -12941.856 -269.38432 97.223786 -316.58009 -157830.1 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 2.4158453e-12 1.1368684e-12 2.245315e-12 32 46311.48 85171.715 -4360.7149 195013.51 0.62254678 3977.425 4934.8093 4169.9105 -455.98389 -11.414263 -120.57904 -170135.95 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 -4.6895821e-13 1.4999557e-11 3.333156e-11 Loop time of 1.18629 on 32 procs for 32 steps with 9101 atoms 98.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -157830.099326584 -168058.557671902 -170135.95197351 Force two-norm initial, final = 3209.066 85171.715 Force max component initial, final = 98.743352 46311.48 Final line search alpha, max atom move = 4.2286551e-05 1.9583527 Iterations, force evaluations = 32 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6969e-05 | 0.3921 | 0.93049 | 60.7 | 33.05 Bond | 7.1378e-05 | 0.0015732 | 0.0034453 | 3.3 | 0.13 Kspace | 0.18506 | 0.72954 | 1.1362 | 45.1 | 61.50 Neigh | 0.026389 | 0.026547 | 0.026851 | 0.1 | 2.24 Comm | 0.0011023 | 0.023641 | 0.03256 | 6.3 | 1.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01289 | | | 1.09 Nlocal: 284.406 ave 603 max 0 min Histogram: 12 0 4 0 0 0 2 2 3 9 Nghost: 4476.25 ave 8980 max 0 min Histogram: 4 4 4 0 4 4 0 4 4 4 Neighs: 135703 ave 321329 max 0 min Histogram: 16 0 0 0 0 0 6 2 0 8 Total # of neighbors = 4342508 Ave neighs/atom = 477.14625 Ave special neighs/atom = 1.8929788 Neighbor list builds = 2 Dangerous builds = 0 undump sci log 2.3_Velocities.out