#------------------------------------------------------------------------------- # 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 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 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) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 12100 4500 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) = 13.06 | 14.35 | 15.35 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 97.268004 3212.4 16387.511 143908.11 1.3942094 -16192.923 -16218.226 -16751.385 -425.62907 152.84267 305.02668 -266403.36 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -5.6021941e-07 3.4063402e-07 -4.0579285e-05 100 20.175061 94.557048 -6919.0005 143908.11 1.3942094 6886.1215 6709.8807 7160.9991 -285.95175 -65.382343 79.735582 -277893.92 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -13.485818 6.6270095 12.933436 200 6.3663151 47.132854 -6590.1447 143908.11 1.3942094 6690.9792 6255.4757 6823.9794 -317.74358 -152.811 85.695392 -278254.58 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -16.008448 8.8649268 35.027281 300 4.41587 33.886267 -6365.7054 143908.11 1.3942094 6506.119 6107.2585 6483.7386 -326.68352 -213.68534 81.511738 -278377.97 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -10.171293 3.8625544 50.566544 400 4.8230103 23.471003 -6150.3366 143908.11 1.3942094 6273.5434 5931.3351 6246.1312 -304.68676 -229.92621 77.573147 -278437.03 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -9.2084595 3.8718557 54.599128 500 3.7998967 24.33328 -5901.5933 143908.11 1.3942094 6085.4003 5765.9328 5853.4467 -309.54454 -225.67171 43.120714 -278483.74 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -7.3771074 3.018969 67.154952 600 4.0834312 23.52446 -5793.5894 143908.11 1.3942094 6020.2597 5672.7866 5687.7219 -336.26343 -207.72684 50.498587 -278542.85 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.5524742 1.299898 61.579834 700 3.2950274 17.704131 -5672.2605 143908.11 1.3942094 5900.1175 5554.4702 5562.1939 -319.08991 -184.69736 49.741088 -278585.09 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 0.0097048703 2.289088 60.54422 800 1.708263 10.486628 -5613.7118 143908.11 1.3942094 5844.2076 5517.5081 5479.4197 -361.89237 -184.21454 56.162359 -278599.3 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 0.89429876 -2.0697423 58.499165 900 3.6777388 20.710212 -5433.9364 143908.11 1.3942094 5686.2104 5399.4084 5216.1903 -343.61369 -237.03874 81.586215 -278623.16 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -1.7900472 -2.1982672 64.306758 1000 1.8525474 12.300162 -5290.5397 143908.11 1.3942094 5597.6614 5298.1138 4975.844 -304.6566 -223.49688 84.593294 -278640.48 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -3.4673678 -5.0870465 69.129258 Loop time of 26.2731 on 16 procs for 1000 steps with 10381 atoms 98.8% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -266403.357285963 -278640.316809857 -278640.482183506 Force two-norm initial, final = 3212.4 12.300162 Force max component initial, final = 97.268004 1.8525474 Final line search alpha, max atom move = 0.0015978111 0.0029600207 Iterations, force evaluations = 1000 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.418 | 13.871 | 21.388 | 182.9 | 52.79 Bond | 0.0014179 | 0.047052 | 0.074003 | 12.4 | 0.18 Kspace | 3.7616 | 11.318 | 22.832 | 203.6 | 43.08 Neigh | 0.3757 | 0.37629 | 0.37688 | 0.1 | 1.43 Comm | 0.42128 | 0.50841 | 0.55299 | 6.8 | 1.94 Output | 0.0049413 | 0.0049543 | 0.0051167 | 0.1 | 0.02 Modify | 0.003205 | 0.0042155 | 0.0049337 | 0.9 | 0.02 Other | | 0.1432 | | | 0.55 Nlocal: 648.812 ave 866 max 279 min Histogram: 4 0 0 0 0 0 3 2 3 4 Nghost: 7824.38 ave 10448 max 5396 min Histogram: 4 0 0 1 3 4 0 0 0 4 Neighs: 309154 ave 487855 max 48223 min Histogram: 4 0 0 0 0 0 4 4 0 4 Total # of neighbors = 4946462 Ave neighs/atom = 476.49186 Ave special neighs/atom = 1.6595704 Neighbor list builds = 31 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out