#------------------------------------------------------------------------------- # 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 = 0.044 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25972621 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0029091964 estimated relative force accuracy = 8.7609584e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13068 4800 generated 0 of 28 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 = 5 7 13 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) = 14.7 | 15.33 | 16.09 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 0 187.70802 3228.8207 356073.11 142807.9 1.3823791 -338887.72 -358142.3 -371189.32 -6969.924 2278.8571 2031.4013 -175606.54 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 0.0098970986 -0.73593013 -0.22188954 100 17.269886 94.637674 331927.68 142807.9 1.3823791 -314673.57 -334399.05 -346710.43 -7091.7667 2373.3962 1859.7002 -186792.18 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.15179 -8.9358509 21.962372 200 20.524975 62.560431 332189.72 142807.9 1.3823791 -315068.69 -334594.6 -346905.89 -7205.3746 2409.0156 1846.6067 -187217.15 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 20.813634 -1.737742 -10.808346 300 5.1377879 29.149782 332324.61 142807.9 1.3823791 -315224.64 -334656.62 -347092.56 -7088.6985 2400.073 1853.3359 -187371.79 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 5.1260767 -10.538285 -20.047016 400 4.4188952 22.251617 332511.67 142807.9 1.3823791 -315430.29 -334796.47 -347308.25 -7086.9994 2441.3857 1892.0413 -187451.18 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.4444032 -20.290143 -30.059999 500 4.4486248 28.450433 332581.49 142807.9 1.3823791 -315563.44 -334793.72 -347387.31 -7018.0029 2456.7577 1874.4787 -187537.22 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 11.995562 -20.695406 -21.774803 600 6.680225 22.622094 332685.49 142807.9 1.3823791 -315685.4 -334868.9 -347502.18 -7081.3658 2500.8804 1905.8106 -187590.18 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 9.6502161 -11.397022 -22.691067 700 3.8311061 19.05254 332692.24 142807.9 1.3823791 -315708.59 -334889.9 -347478.22 -7056.3262 2523.6352 1895.8318 -187625.65 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 5.7531749 -17.707701 -20.135039 800 2.6957452 15.943508 332732.02 142807.9 1.3823791 -315769.85 -334927.21 -347499.02 -7071.884 2508.5367 1907.4216 -187660.91 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 12.378095 -10.129173 -5.4240913 900 3.3395245 10.366284 332747.81 142807.9 1.3823791 -315799.58 -334938.66 -347505.2 -7060.5368 2510.8785 1905.8155 -187669.02 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 9.5187912 -2.9286622 -10.573333 1000 1.143897 6.0006528 332780.56 142807.9 1.3823791 -315827.46 -334971.71 -347542.5 -7049.528 2506.5443 1897.3714 -187673.9 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 9.288209 -7.6955486 -7.4820169 1100 0.40595368 3.2337605 332760.59 142807.9 1.3823791 -315814.47 -334950.48 -347516.82 -7035.1455 2505.8293 1892.1657 -187675.65 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.1468595 -4.7301829 -6.1914118 1200 1.5899896 6.6667678 332750.52 142807.9 1.3823791 -315797.53 -334946.52 -347507.52 -7044.2167 2514.1542 1884.087 -187677.27 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 7.15595 -5.8244784 -7.945321 1300 0.84013417 5.6817539 332757.28 142807.9 1.3823791 -315802.15 -334942.04 -347527.64 -7060.2205 2509.9931 1883.716 -187680.97 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 6.2808043 -1.6320964 -0.79162103 1400 0.31568439 2.3379912 332769.01 142807.9 1.3823791 -315811.76 -334954.34 -347540.93 -7060.6809 2508.3414 1877.6119 -187682.54 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 5.54321 -0.86339705 -0.37253576 1500 0.1833535 1.2142796 332768.22 142807.9 1.3823791 -315813.85 -334962.4 -347528.42 -7065.4676 2508.8595 1879.7125 -187682.77 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 5.2911154 -1.7223715 -1.4235782 1600 0.35374336 2.2075085 332768.01 142807.9 1.3823791 -315815.33 -334974.87 -347513.83 -7062.2137 2505.6893 1884.1247 -187683.25 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 5.7102804 -1.9221671 -0.91461546 1685 0.14024035 0.95185465 332766.65 142807.9 1.3823791 -315813.01 -334972.3 -347514.65 -7061.9366 2509.2412 1883.7202 -187683.47 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 4.6963434 -2.1412422 -1.8436016 Loop time of 57.3114 on 16 procs for 1685 steps with 13738 atoms 98.6% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -175606.540429414 -187683.46619004 -187683.467242699 Force two-norm initial, final = 3228.8207 0.95185465 Force max component initial, final = 187.70802 0.14024035 Final line search alpha, max atom move = 0.0016173802 0.00022682197 Iterations, force evaluations = 1685 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.233 | 33.662 | 48.136 | 130.5 | 58.73 Bond | 0.10195 | 0.12572 | 0.16382 | 5.7 | 0.22 Kspace | 7.0661 | 21.586 | 29.048 | 163.4 | 37.66 Neigh | 0.63804 | 0.63889 | 0.63959 | 0.1 | 1.11 Comm | 0.98425 | 1.0138 | 1.0572 | 2.5 | 1.77 Output | 0.0046193 | 0.0046368 | 0.0048374 | 0.1 | 0.01 Modify | 0.0061593 | 0.0099104 | 0.014542 | 2.7 | 0.02 Other | | 0.2711 | | | 0.47 Nlocal: 858.625 ave 1046 max 749 min Histogram: 2 7 2 0 1 0 0 0 0 4 Nghost: 10377.4 ave 10728 max 9897 min Histogram: 4 0 0 0 0 1 6 1 0 4 Neighs: 478753 ave 673793 max 379570 min Histogram: 4 6 1 1 0 0 0 0 0 4 Total # of neighbors = 7660048 Ave neighs/atom = 557.58102 Ave special neighs/atom = 1.8702868 Neighbor list builds = 38 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out