#------------------------------------------------------------------------------- # 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 = 20350 8100 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) = 14.31 | 16.56 | 18.16 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 -5.6021829e-07 3.4063549e-07 -4.0579282e-05 100 20.40259 95.128949 -6918.8648 143908.11 1.3942094 6885.9722 6709.8202 7160.8019 -285.93549 -65.409581 79.774184 -277893.92 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -13.48906 6.6285244 12.936424 200 19.270391 53.316324 -6594.5965 143908.11 1.3942094 6701.7625 6257.6119 6824.415 -332.65793 -157.87751 85.945444 -278250.26 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -16.629822 9.0606066 35.291576 300 6.1123116 31.531474 -6421.5406 143908.11 1.3942094 6553.8685 6147.6229 6563.1304 -333.55662 -208.48885 86.900219 -278365.46 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -10.38761 4.2566876 48.251819 400 3.2710397 22.86339 -6221.812 143908.11 1.3942094 6345.0562 5993.0636 6327.316 -309.00315 -217.44699 84.530636 -278431.04 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -9.6105413 3.7975157 51.531978 500 5.2012385 24.676823 -5906.5034 143908.11 1.3942094 6106.182 5771.9598 5841.3685 -312.8431 -227.87723 70.504962 -278475.41 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -7.0975844 3.6698216 68.03587 600 4.6216155 29.985322 -5707.9518 143908.11 1.3942094 5952.6115 5588.9473 5582.2967 -331.24677 -201.21105 55.493172 -278550.63 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.0509928 0.1978438 62.886053 700 2.7996538 16.361203 -5601.7711 143908.11 1.3942094 5816.4749 5498.7247 5490.1137 -318.2961 -186.88795 47.439799 -278592.82 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -0.72674434 2.6084219 60.551244 800 2.3340763 12.481418 -5545.4824 143908.11 1.3942094 5776.7894 5453.7872 5405.8706 -361.93337 -179.27454 45.378605 -278606.45 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 2.1204725 -2.1434044 58.109637 900 4.5287408 20.00086 -5389.9755 143908.11 1.3942094 5656.9108 5333.1002 5179.9154 -340.63723 -213.12862 80.533031 -278631.53 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -2.8505426 -5.1922556 64.112544 1000 1.5404108 10.076672 -5280.7007 143908.11 1.3942094 5576.0437 5265.1003 5000.9581 -295.65214 -212.51232 78.130155 -278642.32 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -3.6545742 -5.7795774 72.83468 Loop time of 45.4327 on 8 procs for 1000 steps with 10381 atoms 98.5% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -266403.357285959 -278642.213720145 -278642.321015794 Force two-norm initial, final = 3212.4 10.076672 Force max component initial, final = 97.268004 1.5404108 Final line search alpha, max atom move = 0.0015816628 0.0024364104 Iterations, force evaluations = 1000 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3298 | 24.637 | 38.107 | 245.9 | 54.23 Bond | 0.0016173 | 0.081414 | 0.1294 | 16.5 | 0.18 Kspace | 5.8706 | 19.404 | 39.802 | 278.3 | 42.71 Neigh | 0.62343 | 0.62414 | 0.62493 | 0.1 | 1.37 Comm | 0.41103 | 0.48639 | 0.53813 | 6.6 | 1.07 Output | 0.0055753 | 0.0055971 | 0.0057346 | 0.1 | 0.01 Modify | 0.0038743 | 0.0041944 | 0.0045817 | 0.3 | 0.01 Other | | 0.1907 | | | 0.42 Nlocal: 1297.62 ave 1719 max 562 min Histogram: 2 0 0 0 0 0 1 1 2 2 Nghost: 10480.1 ave 13969 max 7346 min Histogram: 2 0 0 2 1 1 0 0 0 2 Neighs: 618043 ave 963639 max 96826 min Histogram: 2 0 0 0 0 0 1 3 0 2 Total # of neighbors = 4944341 Ave neighs/atom = 476.28754 Ave special neighs/atom = 1.6595704 Neighbor list builds = 29 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out