#------------------------------------------------------------------------------- # 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 minimize 0.0 1.0 1000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0108 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25612274 grid = 27 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0032834538 estimated relative force accuracy = 9.8880237e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5600 1568 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 = 5 5 14 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) = 12.47 | 12.97 | 13.53 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 1123.741 5134.7488 -53711.197 103515.91 1.4288039 54914.473 52971.027 53248.092 148.76028 459.20865 -189.25038 -203624.06 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 1.8758328e-12 -8.5265128e-13 -6.4233063e-12 100 20.123523 90.043826 -7483.5243 103515.91 1.4288039 7486.4292 7754.8002 7209.3435 -169.19565 -133.85775 -50.356426 -223910.04 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 2.0827784e-12 -2.6352254e-12 -4.2721382e-13 200 7.9888451 36.18264 -7218.5737 103515.91 1.4288039 7215.926 7466.5212 6973.2739 -72.871654 -194.52924 -92.711373 -224164.47 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 1.89182e-12 -4.3876014e-13 2.5544011e-12 300 5.3499945 29.767073 -7090.6062 103515.91 1.4288039 7069.6293 7387.8445 6814.3448 -152.99928 -201.75109 -112.4281 -224252.32 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 8.1445961e-13 -1.8145485e-12 7.2120088e-13 400 3.6455765 23.338525 -6886.6626 103515.91 1.4288039 6898.8691 7181.6655 6579.4533 -131.38094 -203.11363 -84.177894 -224323.46 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 -8.0824236e-14 -5.2757798e-13 1.2674306e-12 500 3.5864329 17.474677 -6804.8475 103515.91 1.4288039 6823.7976 7116.7907 6473.9544 -146.59019 -214.13608 -64.512407 -224353.29 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 3.4319214e-12 -1.408651e-12 -1.0976775e-12 600 4.0154457 15.383359 -6777.2497 103515.91 1.4288039 6798.9958 7143.0715 6389.6819 -127.60376 -163.2416 -114.24425 -224376.17 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 1.5840662e-12 -1.5965007e-12 1.5769608e-12 700 2.976601 14.319576 -6669.6572 103515.91 1.4288039 6711.6077 7012.3415 6285.0224 -133.51379 -165.18974 -74.976187 -224395.79 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 -7.3230311e-13 -1.344258e-12 -2.2049029e-12 800 2.2459069 9.9907782 -6634.4071 103515.91 1.4288039 6696.6636 6962.2751 6244.2826 -119.5391 -209.71699 -75.486675 -224405.68 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 6.7257311e-13 -1.2716495e-12 -4.1300297e-13 900 3.9340912 14.199454 -6563.8044 103515.91 1.4288039 6633.2661 6885.7893 6172.3579 -105.44623 -159.51367 -80.564119 -224411.92 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 2.4371616e-12 -8.3999474e-13 -6.5503158e-14 1000 1.9399662 10.440747 -6514.8931 103515.91 1.4288039 6600.6727 6826.8728 6117.1337 -117.22566 -155.86328 -93.527728 -224431.13 32.7352 32.7352 96.6 1.5707963 1.5707963 1.5707963 2.0023427e-12 -7.7005069e-13 7.656098e-13 Loop time of 12.1036 on 32 procs for 1000 steps with 7843 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -203624.055887145 -224431.021239325 -224431.12968271 Force two-norm initial, final = 5134.7488 10.440747 Force max component initial, final = 1123.741 1.9399662 Final line search alpha, max atom move = 0.0014014371 0.0027187406 Iterations, force evaluations = 1000 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6602 | 5.7304 | 9.0242 | 107.8 | 47.34 Bond | 0.0013009 | 0.019586 | 0.033979 | 8.0 | 0.16 Kspace | 2.1216 | 5.4417 | 9.5384 | 111.6 | 44.96 Neigh | 0.14689 | 0.14768 | 0.1489 | 0.2 | 1.22 Comm | 0.53373 | 0.63361 | 0.69138 | 6.7 | 5.23 Output | 0.0049603 | 0.0049691 | 0.0051152 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1256 | | | 1.04 Nlocal: 245.094 ave 332 max 125 min Histogram: 4 4 0 4 1 3 0 0 10 6 Nghost: 5743 ave 7348 max 3882 min Histogram: 8 0 0 4 4 0 1 7 0 8 Neighs: 116507 ave 184500 max 27785 min Histogram: 8 0 0 3 4 1 0 0 9 7 Total # of neighbors = 3728210 Ave neighs/atom = 475.35509 Ave special neighs/atom = 1.5930129 Neighbor list builds = 28 Dangerous builds = 0 undump sci log 2.3_Velocities.out