#------------------------------------------------------------------------------- # 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 = 1170 36 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 WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:965) Per MPI rank memory allocation (min/avg/max) = 7.795 | 8.462 | 8.796 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 1.2156942e-14 2.1999005e-14 28524.392 179.45959 2.1630931 -28524.392 -28524.392 -28524.392 4.7510073e-12 -6.7871532e-12 1.6289168e-11 -732.41929 5.64056 5.64056 5.64056 1.5707963 1.5707963 1.5707963 8.1046281e-15 -3.7414516e-14 -3.7834319e-15 1 2.8699265e-14 4.7424453e-14 28524.392 179.45959 2.1630931 -28524.392 -28524.392 -28524.392 -6.7871532e-13 -1.2216876e-11 1.3574306e-11 -732.41929 5.64056 5.64056 5.64056 1.5707963 1.5707963 1.5707963 8.1046281e-15 -3.3917313e-14 -3.7834319e-15 Loop time of 0.00893738 on 6 procs for 1 steps with 8 atoms 96.4% CPU use with 6 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 = 2.1999005e-14 4.7424453e-14 Force max component initial, final = 1.2156942e-14 2.8699265e-14 Final line search alpha, max atom move = 0.018548839 5.3233804e-16 Iterations, force evaluations = 1 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8127e-05 | 0.00050496 | 0.00088179 | 0.0 | 5.65 Bond | 2.1825e-05 | 2.4479e-05 | 2.7228e-05 | 0.0 | 0.27 Kspace | 0.0043011 | 0.004722 | 0.0052087 | 0.5 | 52.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022953 | 0.0027167 | 0.0029641 | 0.6 | 30.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009692 | | | 10.84 Nlocal: 1.33333 ave 2 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 4 Nghost: 1135.33 ave 1208 max 1098 min Histogram: 4 0 0 0 0 0 0 0 0 2 Neighs: 322.667 ave 552 max 0 min Histogram: 2 0 0 0 0 0 0 2 0 2 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_Velocities.out