#------------------------------------------------------------------------------- # 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 = 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) = 12.67 | 13.48 | 14.22 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 -5.6021838e-07 3.4063675e-07 -4.0579285e-05 100 20.032102 94.199265 -6919.0857 143908.11 1.3942094 6886.2144 6709.9221 7161.1205 -285.96141 -65.366373 79.712602 -277893.92 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -13.483676 6.6262138 12.931324 200 9.7572034 45.570109 -6553.9214 143908.11 1.3942094 6663.6843 6211.8087 6786.2713 -326.46083 -153.23402 88.945534 -278254.62 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -16.752856 9.2977057 36.138524 300 3.4216366 31.913628 -6354.4529 143908.11 1.3942094 6492.6198 6102.0626 6468.6762 -337.17864 -210.39641 97.942921 -278379.57 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -9.1808929 3.7526473 49.233103 400 2.9154917 21.478321 -6135.1568 143908.11 1.3942094 6259.9467 5924.6083 6220.9152 -296.77781 -235.51498 92.007853 -278440.81 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -9.4801932 3.5491133 53.866853 500 5.4750087 27.208012 -5868.8562 143908.11 1.3942094 6052.7372 5720.9673 5832.8641 -290.42964 -234.11854 79.769931 -278490.01 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -7.4418979 2.0904107 65.061246 600 5.6673511 28.759245 -5729.0295 143908.11 1.3942094 5936.0351 5636.5405 5614.5128 -320.04642 -203.82147 80.483948 -278550.68 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.2842428 1.6588503 59.131009 700 3.4499262 19.383178 -5611.4684 143908.11 1.3942094 5819.3985 5508.9456 5506.0613 -305.86225 -173.16393 76.553456 -278592.52 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 0.49140017 1.608523 61.039182 800 1.8720778 9.9228143 -5549.477 143908.11 1.3942094 5778.3995 5468.1037 5401.9278 -329.02622 -175.26715 77.209255 -278606.9 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 1.0300336 -2.1709217 59.976655 900 2.8090222 18.533108 -5419.6373 143908.11 1.3942094 5672.4218 5386.4321 5200.0582 -323.68766 -215.80123 71.38455 -278624.49 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -0.98914145 -2.6298881 67.270282 1000 2.1160813 12.01949 -5275.5348 143908.11 1.3942094 5568.8069 5294.1565 4963.641 -300.06218 -218.78788 94.832954 -278640 35.89352 35.89352 111.7 1.5707963 1.5707963 1.5707963 -4.9201664 -5.5901281 71.510819 Loop time of 18.5218 on 32 procs for 1000 steps with 10381 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -266403.357285961 -278639.881928091 -278639.999587383 Force two-norm initial, final = 3212.4 12.01949 Force max component initial, final = 97.268004 2.1160813 Final line search alpha, max atom move = 0.0020384637 0.004313555 Iterations, force evaluations = 1000 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 7.6741 | 12.136 | 146.4 | 41.43 Bond | 0.0014522 | 0.027068 | 0.047632 | 9.4 | 0.15 Kspace | 5.0464 | 9.5972 | 16.141 | 132.0 | 51.82 Neigh | 0.29096 | 0.29307 | 0.29531 | 0.3 | 1.58 Comm | 0.50321 | 0.72003 | 0.83233 | 10.6 | 3.89 Output | 0.010623 | 0.010634 | 0.010824 | 0.0 | 0.06 Modify | 0.0016846 | 0.0035835 | 0.0064081 | 2.3 | 0.02 Other | | 0.1961 | | | 1.06 Nlocal: 324.406 ave 460 max 128 min Histogram: 8 0 0 4 0 0 3 1 7 9 Nghost: 6033.59 ave 8099 max 3278 min Histogram: 4 4 0 4 4 0 0 4 4 8 Neighs: 154570 ave 250087 max 20986 min Histogram: 8 0 0 0 8 0 0 0 4 12 Total # of neighbors = 4946236 Ave neighs/atom = 476.47009 Ave special neighs/atom = 1.6595704 Neighbor list builds = 30 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out