#------------------------------------------------------------------------------- # 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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2765886 grid = 6 6 6 stencil order = 5 estimated absolute RMS force accuracy = 0.00094138881 estimated relative force accuracy = 2.8349644e-06 using double precision KISS FFT 3d grid and FFT values/proc = 1300 72 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 1 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) = 8.783 | 8.784 | 8.785 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 1.1657342e-14 1.6039829e-14 28524.392 179.45959 2.1630931 -28524.392 -28524.392 -28524.392 -4.0722919e-12 -1.0859445e-11 -2.7148613e-12 -732.41929 5.64056 5.64056 5.64056 1.5707963 1.5707963 1.5707963 3.1086245e-15 -1.625089e-14 7.6501305e-16 1 2.5757174e-14 3.8088938e-14 28524.392 179.45959 2.1630931 -28524.392 -28524.392 -28524.392 -5.4297226e-12 -1.0859445e-11 -1.3574306e-12 -732.41929 5.64056 5.64056 5.64056 1.5707963 1.5707963 1.5707963 1.831868e-15 -1.4085955e-14 2.4303476e-15 Loop time of 0.00807538 on 4 procs for 1 steps with 8 atoms 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -732.419293351377 -732.419293351377 -732.419293351377 Force two-norm initial, final = 1.6039829e-14 3.8088938e-14 Force max component initial, final = 1.1657342e-14 2.5757174e-14 Final line search alpha, max atom move = 0.02 5.1514348e-16 Iterations, force evaluations = 1 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00063443 | 0.00078129 | 0.00094721 | 0.0 | 9.68 Bond | 2.5011e-05 | 2.6642e-05 | 2.7655e-05 | 0.0 | 0.33 Kspace | 0.0034834 | 0.0036208 | 0.0037438 | 0.2 | 44.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030371 | 0.0030756 | 0.0031075 | 0.0 | 38.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005711 | | | 7.07 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1098 ave 1098 max 1098 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 484 ave 565 max 403 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 1936 Ave neighs/atom = 242 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci log 2.3_Minimization.out