#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 3000 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) = 0.25754655 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0028834269 estimated relative force accuracy = 8.6833543e-06 using double precision KISS FFT 3d grid and FFT values/proc = 7744 2700 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 16 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) = 12.69 | 13.46 | 14.1 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 97.980836 3203.3606 16979.269 142877.44 1.4042668 -16770.409 -17071.733 -17095.665 82.851264 -48.377128 180.55688 -266647.15 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 2.9110487e-07 1.5655723e-07 -0.00028679853 100 26.13261 106.96958 -7220.5022 142877.44 1.4042668 7052.6325 6743.9927 7864.8814 7.0928558 45.084977 -133.99644 -278088.85 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 7.0182136 -4.8177672 -33.152185 200 26.353028 56.382697 -6886.5523 142877.44 1.4042668 6735.812 6438.8508 7484.9942 4.6082756 -22.019372 -66.537067 -278429.41 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 2.2293651 -6.3465738 -24.070451 300 13.267709 38.026137 -6738.3195 142877.44 1.4042668 6554.6863 6319.9356 7340.3367 10.400378 -20.724782 -79.004486 -278553.05 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -5.7630167 -2.8588464 -31.046909 400 5.9178856 31.929588 -6573.6464 142877.44 1.4042668 6412.1643 6152.471 7156.3038 2.0191724 -39.141952 -38.182305 -278637.15 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -5.638184 -5.0475369 -27.818588 500 2.0613031 20.275568 -6578.2184 142877.44 1.4042668 6461.9668 6120.4602 7152.2283 -32.126737 14.866464 -72.818882 -278690.88 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -6.3282948 -4.0500579 -26.362292 600 2.0178463 21.240912 -6595.9204 142877.44 1.4042668 6515.6325 6125.9492 7146.1794 -33.186792 29.338776 -13.337101 -278738.13 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -6.7601737 -4.652299 -21.077716 700 5.3732479 26.725413 -6585.2192 142877.44 1.4042668 6554.8816 6117.4813 7083.2948 -17.944147 42.514205 41.759626 -278778.8 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -7.7777687 -6.2959696 -19.793498 800 2.3294009 14.906701 -6554.587 142877.44 1.4042668 6535.9135 6070.215 7057.6325 -27.579484 48.626466 47.40396 -278802.95 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -8.8634712 -6.786801 -22.369922 900 1.457972 12.255374 -6555.7826 142877.44 1.4042668 6521.6765 6094.4861 7051.185 -32.596041 50.618379 52.283951 -278819.49 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -9.7089466 -5.9407704 -17.914228 1000 1.4945916 11.047448 -6554.4597 142877.44 1.4042668 6547.8392 6068.9388 7046.6011 -30.927294 24.438975 40.005117 -278831.15 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -9.9137929 -4.9278935 -16.576907 1100 0.67221241 4.362051 -6527.3241 142877.44 1.4042668 6504.7907 6043.3659 7033.8158 -17.893206 24.101151 31.145801 -278838.1 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -8.8103082 -4.5818851 -16.448034 1200 0.89438224 5.3000225 -6507.6158 142877.44 1.4042668 6475.5568 6040.3402 7006.9504 -7.0705504 11.070584 33.799905 -278841.09 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -10.090651 -3.4494484 -15.181444 1300 0.56536938 4.4150519 -6504.483 142877.44 1.4042668 6486.1491 6041.4847 6985.8153 0.90675379 18.63208 36.478992 -278843.75 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -7.5731221 -3.6026943 -13.484941 1400 0.51064615 3.8510958 -6504.547 142877.44 1.4042668 6492.5266 6042.6825 6978.432 -3.9555173 19.825357 40.284187 -278844.53 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -7.6865022 -3.3000957 -12.697958 1500 1.6732875 8.1050347 -6496.9406 142877.44 1.4042668 6490.4073 6044.0582 6956.3563 1.032596 24.490765 41.842171 -278850.02 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -7.3257184 -2.3833283 -9.5633994 1590 4085.7846 8061.6773 -5301.9179 142877.44 1.4042668 4377.9732 6515.579 5012.2015 556.05256 427.35241 -319.1229 -276718.49 35.89352 35.89352 110.9 1.5707963 1.5707963 1.5707963 -13.872024 -10.360879 21.872483 Loop time of 26.6657 on 32 procs for 1590 steps with 10381 atoms 98.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -266647.147027519 -278853.116643716 -276718.491326526 Force two-norm initial, final = 3203.3606 8061.6773 Force max component initial, final = 97.980836 4085.7846 Final line search alpha, max atom move = 0.0042163252 17.226997 Iterations, force evaluations = 1590 2900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.342 | 12.463 | 20.064 | 183.5 | 46.74 Bond | 0.002835 | 0.043631 | 0.068251 | 11.5 | 0.16 Kspace | 4.946 | 12.595 | 22.812 | 183.8 | 47.23 Neigh | 0.35798 | 0.35873 | 0.35955 | 0.1 | 1.35 Comm | 0.71439 | 0.93543 | 1.0227 | 10.1 | 3.51 Output | 0.0084415 | 0.008453 | 0.0086957 | 0.0 | 0.03 Modify | 0.0040212 | 0.0053097 | 0.0075734 | 1.2 | 0.02 Other | | 0.2565 | | | 0.96 Nlocal: 324.406 ave 434 max 128 min Histogram: 7 1 0 0 0 2 5 1 1 15 Nghost: 6070.69 ave 7926 max 3715 min Histogram: 8 0 0 4 4 0 0 0 8 8 Neighs: 153277 ave 239416 max 25975 min Histogram: 8 0 0 2 2 1 3 0 1 15 Total # of neighbors = 4904877 Ave neighs/atom = 472.48598 Ave special neighs/atom = 1.6595704 Neighbor list builds = 40 Dangerous builds = 1 undump sci unfix 2_2_fixed log 2.3_Velocities.out