#------------------------------------------------------------------------------- # 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 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 14 14 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.82 | 12.86 | 13.02 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 8091.4814 64933.316 168935.08 278556.86 1.3074059 -164892.54 -177169.5 -164743.2 -2401.4404 -6666.4946 5820.2263 375493.09 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.546141e-11 7.730705e-12 1.114131e-11 41 80659.199 133779.67 15335.276 278556.86 1.3074059 -16354.551 -15467.435 -14183.841 1953.3217 -1142.3365 -438.84162 -402471.24 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -5.8662408e-11 1.9417712e-10 -1.0572876e-11 Loop time of 1.9849 on 32 procs for 41 steps with 27300 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 375493.086594366 -396941.119903506 -402471.237759125 Force two-norm initial, final = 64933.316 133779.67 Force max component initial, final = 8091.4814 80659.199 Final line search alpha, max atom move = 6.1626716e-06 0.49707615 Iterations, force evaluations = 41 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3313 | 1.4656 | 1.6266 | 6.0 | 73.84 Bond | 0.0092849 | 0.010244 | 0.011887 | 0.6 | 0.52 Neigh | 0.23332 | 0.23368 | 0.23445 | 0.1 | 11.77 Comm | 0.087673 | 0.23921 | 0.38311 | 15.5 | 12.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03614 | | | 1.82 Nlocal: 853.125 ave 898 max 816 min Histogram: 3 2 3 7 6 2 2 2 4 1 Nghost: 7257.56 ave 7324 max 7133 min Histogram: 1 0 3 1 1 7 4 4 5 6 Neighs: 265268 ave 293215 max 242970 min Histogram: 3 3 6 3 3 5 4 2 1 2 Total # of neighbors = 8488568 Ave neighs/atom = 310.93656 Ave special neighs/atom = 1.892967 Neighbor list builds = 28 Dangerous builds = 9 undump sci log 2.3_Velocities.out