#------------------------------------------------------------------------------- # 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 14 13 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) = 11.87 | 12.16 | 12.45 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 12451.43 78214.779 436839.65 92859.489 1.3074058 -449011.93 -456267.7 -405239.31 1612.0726 12929.381 7177.7325 226389.47 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -3.6379788e-12 -4.2518877e-11 1.114131e-11 43 24805.559 36699.939 7423.2227 92859.489 1.3074058 -6177.5869 -7585.2142 -8506.8669 144.17616 1115.4652 113.71753 -137780.63 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -1.1368684e-12 1.2335022e-11 1.580247e-11 Loop time of 0.913015 on 32 procs for 43 steps with 9101 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 = 226389.466430738 -137052.670264563 -137780.628799991 Force two-norm initial, final = 78214.779 36699.939 Force max component initial, final = 12451.43 24805.559 Final line search alpha, max atom move = 2.0811386e-05 0.51623807 Iterations, force evaluations = 43 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57625 | 0.66301 | 0.76032 | 4.8 | 72.62 Bond | 0.0032473 | 0.0038058 | 0.0041407 | 0.3 | 0.42 Neigh | 0.099526 | 0.10004 | 0.10042 | 0.1 | 10.96 Comm | 0.038932 | 0.11517 | 0.19784 | 12.0 | 12.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03098 | | | 3.39 Nlocal: 284.406 ave 313 max 254 min Histogram: 1 1 3 3 7 5 7 4 0 1 Nghost: 5351.5 ave 5472 max 5164 min Histogram: 1 0 2 3 4 4 6 7 1 4 Neighs: 100557 ave 115565 max 87116 min Histogram: 2 0 4 5 9 3 5 1 2 1 Total # of neighbors = 3217811 Ave neighs/atom = 353.56675 Ave special neighs/atom = 1.8929788 Neighbor list builds = 30 Dangerous builds = 14 undump sci log 2.3_Velocities.out