#------------------------------------------------------------------------------- # 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 = 13 ghost atom cutoff = 13 binsize = 6.5, bins = 13 12 3 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) = 12.85 | 12.91 | 13.06 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 6415.2927 25790.388 114421.49 92859.489 1.3074058 -100805.04 -124296.79 -118162.63 153.94397 9346.4799 4131.1015 87809.383 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 4.0927262e-12 2.5011104e-11 -9.0665253e-12 60 737.38107 1749.1243 2289.8696 92859.489 1.3074058 -1269.0739 -3088.6407 -2511.8942 24.03078 -1039.9684 1739.5799 -150324.93 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -1.1652901e-12 -4.3769433e-12 6.3096195e-12 Loop time of 1.90715 on 16 procs for 60 steps with 9101 atoms 99.3% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 87809.3834303612 -150269.019912354 -150324.932370163 Force two-norm initial, final = 25790.388 1749.1243 Force max component initial, final = 6415.2927 737.38107 Final line search alpha, max atom move = 5.6350054e-06 0.0041551463 Iterations, force evaluations = 60 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.4418 | 1.5443 | 4.9 | 75.60 Bond | 0.0062938 | 0.0068165 | 0.0074141 | 0.4 | 0.36 Neigh | 0.26869 | 0.26909 | 0.26958 | 0.1 | 14.11 Comm | 0.059417 | 0.14736 | 0.26751 | 16.8 | 7.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04211 | | | 2.21 Nlocal: 568.812 ave 588 max 542 min Histogram: 2 0 0 2 0 3 4 1 2 2 Nghost: 7833.81 ave 7923 max 7718 min Histogram: 2 1 1 0 3 1 2 2 1 3 Neighs: 255964 ave 271444 max 237125 min Histogram: 2 1 0 1 1 5 1 2 1 2 Total # of neighbors = 4095431 Ave neighs/atom = 449.99791 Ave special neighs/atom = 1.8929788 Neighbor list builds = 35 Dangerous builds = 7 undump sci log 2.3_Velocities.out