#------------------------------------------------------------------------------- # 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 geometric 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 = 7 7 10 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 WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 11.85 | 12.04 | 12.46 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 23.93034 227.13558 4345.5952 83832.935 1.4481783 -2656.7155 -3391.1935 -6988.8767 -536.57524 -444.98752 -216.93487 -149583.91 40 40 52.395584 1.5707963 1.5707963 1.5707963 1.2576606e-12 1.0480505e-13 -4.6185278e-13 100 19.31826 168.52794 4616.9123 83832.935 1.4481783 -2824.3934 -3663.7423 -7362.6013 -738.61907 -679.76319 -878.84223 -148590.61 40 40 52.395584 1.5707963 1.5707963 1.5707963 -3.8369308e-13 1.1581847e-12 -1.3855583e-13 200 19.484345 163.27864 4294.3342 83832.935 1.4481783 -2886.8793 -3512.1384 -6483.9848 -745.86842 -525.7872 -403.6908 -149774.07 40 40 52.395584 1.5707963 1.5707963 1.5707963 9.4502184e-13 2.0001778e-12 2.2737368e-13 300 21.694523 175.30815 4211.6777 83832.935 1.4481783 -2685.2478 -2972.6943 -6977.0911 -682.82113 -422.56829 -775.90216 -150077.23 40 40 52.395584 1.5707963 1.5707963 1.5707963 3.0553338e-12 3.778311e-12 -1.9539925e-13 400 27.613528 172.56513 4245.3212 83832.935 1.4481783 -2648.7695 -3457.9524 -6629.2416 -649.63696 -594.47773 -659.80717 -149954.14 40 40 52.395584 1.5707963 1.5707963 1.5707963 -7.1409545e-13 -2.0321522e-12 -8.6686214e-13 500 19.753422 174.20566 4046.082 83832.935 1.4481783 -2209.4396 -2697.1721 -7231.6343 -426.96651 -404.47446 -768.3846 -150684.57 40 40 52.395584 1.5707963 1.5707963 1.5707963 -1.2150281e-12 2.3803182e-12 3.1974423e-14 600 19.753421 178.52563 3798.9699 83832.935 1.4481783 -2256.6845 -2801.8907 -6338.3345 -582.55991 -378.33998 -497.40043 -151591.66 40 40 52.395584 1.5707963 1.5707963 1.5707963 -5.1159077e-13 -1.2967405e-12 -1.563194e-13 700 24.665265 173.87713 3998.3146 83832.935 1.4481783 -2746.8859 -2600.1422 -6647.9157 -368.22091 -492.25286 -760.56879 -150860.26 40 40 52.395584 1.5707963 1.5707963 1.5707963 -2.4726887e-12 -3.7587711e-12 7.9225515e-13 800 17.434857 169.4693 4273.5821 83832.935 1.4481783 -2421.3247 -3376.192 -7023.2295 -313.81809 -387.92823 -543.35351 -149850.4 40 40 52.395584 1.5707963 1.5707963 1.5707963 1.4175328e-12 -5.186962e-13 2.7640112e-12 900 17.975967 174.15526 4238.0469 83832.935 1.4481783 -2906.3526 -2944.2187 -6863.5693 -966.77634 -502.14164 -371.10102 -149980.81 40 40 52.395584 1.5707963 1.5707963 1.5707963 -2.4655833e-12 1.6733281e-12 -6.6791017e-13 1000 19.317952 174.71216 3975.7638 83832.935 1.4481783 -2535.7022 -2877.4214 -6514.1678 -629.30745 -257.73276 -588.09116 -150942.94 40 40 52.395584 1.5707963 1.5707963 1.5707963 -1.4939161e-12 -1.811884e-13 1.5099033e-12 Loop time of 3.46323 on 32 procs for 1000 steps with 9101 atoms 99.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -149583.910905708 -150595.044747458 -150942.939069542 Force two-norm initial, final = 227.13558 174.71216 Force max component initial, final = 23.93034 19.317952 Final line search alpha, max atom move = 9.4517149e-16 1.8258777e-14 Iterations, force evaluations = 1000 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.829 | 2.6263 | 3.1285 | 23.5 | 75.83 Bond | 0.014475 | 0.016873 | 0.01893 | 0.8 | 0.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24974 | 0.73514 | 1.5349 | 44.1 | 21.23 Output | 0.0038464 | 0.0038521 | 0.0039515 | 0.0 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08107 | | | 2.34 Nlocal: 284.406 ave 308 max 257 min Histogram: 1 1 2 5 5 4 5 6 1 2 Nghost: 4379.66 ave 5315 max 3452 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 90139.6 ave 108385 max 59249 min Histogram: 2 3 3 0 0 3 3 7 6 5 Total # of neighbors = 2884466 Ave neighs/atom = 316.93946 Ave special neighs/atom = 1.8929788 Neighbor list builds = 0 Dangerous builds = 0 undump sci log 2.3_Velocities.out