#------------------------------------------------------------------------------- # 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 ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32595132 grid = 40 40 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032217582 estimated relative force accuracy = 9.7022292e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9180 3200 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 = 7 7 11 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 Per MPI rank memory allocation (min/avg/max) = 12.81 | 13.07 | 13.48 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 43.081392 850.28181 -4155.9019 92862.088 1.3073692 4521.9039 4052.6574 3893.1443 -207.70009 -40.20616 155.60234 -162478.74 40 40 58.038805 1.5707963 1.5707963 1.5707963 1.080025e-12 8.8817842e-13 1.811884e-12 100 29.15796 109.55375 -1204.963 92862.088 1.3073692 1271.0286 585.25473 1758.6055 281.20623 -152.5344 218.19183 -168753.99 40 40 58.038805 1.5707963 1.5707963 1.5707963 -8.1001872e-13 -9.1660013e-13 -1.2079227e-13 200 12.807536 80.302006 -1817.2728 92862.088 1.3073692 1633.0327 1085.4139 2733.3718 114.03775 -310.44035 213.25218 -169374.94 40 40 58.038805 1.5707963 1.5707963 1.5707963 1.3544721e-12 2.9132252e-13 9.2370556e-13 300 6.866923 45.347927 -2229.7643 92862.088 1.3073692 2069.529 1353.8086 3265.9552 -46.236426 -192.63404 240.38442 -169695.59 40 40 58.038805 1.5707963 1.5707963 1.5707963 -4.1833204e-13 -3.6770587e-13 -2.4469315e-12 400 6.853682 46.787073 -2696.5946 92862.088 1.3073692 2381.4844 1723.4154 3984.884 -57.774227 -23.929091 338.92471 -169876.88 40 40 58.038805 1.5707963 1.5707963 1.5707963 -2.1493918e-13 1.0791368e-12 -1.5574209e-12 500 7.0060748 35.912865 -2894.6905 92862.088 1.3073692 2575.3774 1957.946 4150.7483 -58.010469 33.607547 339.26822 -169993.44 40 40 58.038805 1.5707963 1.5707963 1.5707963 -8.4732221e-13 -1.8784974e-12 -2.1938007e-13 600 8.3030132 30.517156 -3116.4713 92862.088 1.3073692 2757.8759 2128.1314 4463.4067 -71.000454 -5.6128885 303.77174 -170076.88 40 40 58.038805 1.5707963 1.5707963 1.5707963 -1.1679546e-12 5.7553962e-13 -1.4868107e-12 700 4.9821555 19.837716 -3175.1867 92862.088 1.3073692 2799.5163 2134.9099 4591.1338 -110.90011 7.4573355 232.64711 -170146.14 40 40 58.038805 1.5707963 1.5707963 1.5707963 1.2287948e-12 2.1231905e-12 1.2851942e-12 800 1.6412169 11.009178 -3182.9362 92862.088 1.3073692 2861.8241 2133.1542 4553.8303 -63.344634 -50.259257 180.20688 -170181.02 40 40 58.038805 1.5707963 1.5707963 1.5707963 -9.3081098e-13 7.8159701e-14 1.0458301e-12 900 3.6021146 15.207904 -3176.6548 92862.088 1.3073692 2865.1743 2140.874 4523.9161 -82.541163 -74.102965 174.55483 -170197.15 40 40 58.038805 1.5707963 1.5707963 1.5707963 1.8840485e-13 1.3724577e-12 -6.7013062e-13 1000 1.3692327 9.0481762 -3206.307 92862.088 1.3073692 2885.4635 2200.4302 4533.0274 -75.647142 -84.964989 159.45835 -170209.99 40 40 58.038805 1.5707963 1.5707963 1.5707963 -2.6301183e-13 -1.2283508e-12 4.2310599e-13 Loop time of 9.1157 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 = -162478.743297609 -170209.925100656 -170209.989916848 Force two-norm initial, final = 850.28181 9.0481762 Force max component initial, final = 43.081392 1.3692327 Final line search alpha, max atom move = 0.0013702777 0.0018762289 Iterations, force evaluations = 1000 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1007 | 4.1629 | 5.0207 | 24.2 | 45.67 Bond | 0.020853 | 0.026693 | 0.032155 | 1.5 | 0.29 Kspace | 3.2279 | 4.0979 | 5.1739 | 24.6 | 44.95 Neigh | 0.1095 | 0.11008 | 0.11066 | 0.1 | 1.21 Comm | 0.59234 | 0.61464 | 0.6349 | 1.7 | 6.74 Output | 0.0048445 | 0.0048524 | 0.0050168 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09861 | | | 1.08 Nlocal: 284.406 ave 312 max 247 min Histogram: 2 1 3 3 5 1 6 1 4 6 Nghost: 4950.25 ave 5132 max 4773 min Histogram: 4 12 0 0 0 0 0 3 7 6 Neighs: 89006.7 ave 104882 max 68643 min Histogram: 1 3 2 3 5 2 3 8 2 3 Total # of neighbors = 2848215 Ave neighs/atom = 312.95627 Ave special neighs/atom = 1.8929788 Neighbor list builds = 33 Dangerous builds = 0 undump sci log 2.3_Velocities.out