#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26213239 grid = 5 5 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0020383234 estimated relative force accuracy = 6.1383505e-06 using double precision KISS FFT 3d grid and FFT values/proc = 4464 600 generated 0 of 1 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 = 1 1 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) = 9.082 | 9.082 | 9.082 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 0.73330851 1.3210964 -1034.9431 900.34566 1.3750449 1581.7901 1581.7901 -58.750715 1.2789913e-11 1.9007743e-11 1.8922582e-07 -1683.3934 4.48669 4.48669 44.7257 1.5707963 1.5707963 1.5707963 1.0214052e-14 1.3773704e-14 -8.5487173e-14 1 0.18185939 0.36475736 -1045.2865 900.34566 1.3750449 1587.8196 1587.8196 -39.779635 0.00013917998 0.00013917998 0.0014469968 -1683.4008 4.48669 4.48669 44.7257 1.5707963 1.5707963 1.5707963 -1.4210855e-14 -7.8340112e-15 -1.0630385e-14 Loop time of 0.000913747 on 1 procs for 1 steps with 20 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -1683.39340802265 -1683.39340802265 -1683.40083796682 Force two-norm initial, final = 1.3210964 0.36475736 Force max component initial, final = 0.73330851 0.18185939 Final line search alpha, max atom move = 0.0085996796 0.0015639325 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00028481 | 0.00028481 | 0.00028481 | 0.0 | 31.17 Bond | 2.784e-06 | 2.784e-06 | 2.784e-06 | 0.0 | 0.30 Kspace | 0.00047329 | 0.00047329 | 0.00047329 | 0.0 | 51.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3074e-05 | 2.3074e-05 | 2.3074e-05 | 0.0 | 2.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001298 | | | 14.20 Nlocal: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3044 ave 3044 max 3044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3044 Ave neighs/atom = 152.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci Total wall time: 0:00:00