#------------------------------------------------------------------------------- # 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) = 0.35314933 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00083318231 estimated relative force accuracy = 2.5091038e-06 using double precision KISS FFT 3d grid and FFT values/proc = 1815 128 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, 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) = 8.818 | 8.818 | 8.818 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 5.3290705e-15 7.0879691e-15 28497.917 179.45959 2.1630931 -28497.917 -28497.917 -28497.917 6.7871532e-12 -6.1084379e-12 -1.3574306e-12 -732.44152 5.64056 5.64056 5.64056 1.5707963 1.5707963 1.5707963 4.8711035e-15 -3.1225023e-16 -7.9970752e-16 1 4.4408921e-15 6.5888554e-15 28497.917 179.45959 2.1630931 -28497.917 -28497.917 -28497.917 6.7871532e-12 -6.7871532e-12 -1.3574306e-12 -732.44152 5.64056 5.64056 5.64056 1.5707963 1.5707963 1.5707963 3.3167913e-15 -5.3429483e-16 -3.5908776e-16 Loop time of 0.00864555 on 4 procs for 1 steps with 8 atoms 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -732.441523372297 -732.441523372297 -732.441523372297 Force two-norm initial, final = 7.0879691e-15 6.5888554e-15 Force max component initial, final = 5.3290705e-15 4.4408921e-15 Final line search alpha, max atom move = 0.024729293 1.0982012e-16 Iterations, force evaluations = 1 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00031496 | 0.00042791 | 0.00055829 | 0.0 | 4.95 Bond | 2.5243e-05 | 2.6485e-05 | 2.7187e-05 | 0.0 | 0.31 Kspace | 0.0044859 | 0.0046226 | 0.0047425 | 0.1 | 53.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029326 | 0.002943 | 0.0029548 | 0.0 | 34.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006256 | | | 7.24 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: 256 ave 309 max 203 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 1024 Ave neighs/atom = 128 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci log 2.3_Minimization.out