#------------------------------------------------------------------------------- # 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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.20127118 grid = 18 18 32 stencil order = 5 estimated absolute RMS force accuracy = 0.0030938427 estimated relative force accuracy = 9.3170153e-06 using double precision KISS FFT 3d grid and FFT values/proc = 2304 324 generated 0 of 1 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 = 17 ghost atom cutoff = 17 binsize = 8.5, bins = 4 4 8 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) = 10.12 | 10.28 | 10.53 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 1290.7146 7675.2776 -24189.676 59830.193 1.0000033 27328.354 24702.794 20537.881 -1952.2628 2715.0637 943.95229 28640.679 30 30 66.477992 1.5707963 1.5707963 1.5707963 2.8421709e-12 -2.3874236e-12 -1.1368684e-12 100 96.835308 238.87833 -5677.7975 59830.193 1.0000033 5397.8506 5684.2618 5951.28 105.22812 278.0432 -207.97188 -25228.555 30 30 66.477992 1.5707963 1.5707963 1.5707963 5.186962e-13 1.7443824e-12 4.2419401e-12 200 48.807176 128.34828 -4939.2076 59830.193 1.0000033 4840.2581 4959.2978 5018.067 6.4404574 432.79023 -63.211322 -27122.37 30 30 66.477992 1.5707963 1.5707963 1.5707963 2.9984903e-12 -1.41398e-12 -3.3661962e-13 300 17.822431 71.941699 -4907.3356 59830.193 1.0000033 4798.6645 4792.149 5131.1934 -77.629515 210.442 82.520513 -27658.297 30 30 66.477992 1.5707963 1.5707963 1.5707963 -7.4962259e-13 1.6484591e-12 2.2115643e-13 400 8.0702201 32.175713 -5004.7643 59830.193 1.0000033 4987.3398 5011.2847 5015.6685 -25.924787 71.490177 -195.1309 -27904.518 30 30 66.477992 1.5707963 1.5707963 1.5707963 -5.9330318e-13 -2.016165e-12 8.233414e-13 500 6.8968483 28.592041 -5210.3387 59830.193 1.0000033 5281.4928 5162.6832 5186.8402 86.179343 38.537143 -188.20915 -28022.641 30 30 66.477992 1.5707963 1.5707963 1.5707963 -1.7741364e-12 1.9451107e-13 -5.6843419e-13 600 9.4552317 34.244728 -5276.8137 59830.193 1.0000033 5433.9613 5147.9136 5248.5663 119.29039 55.733715 -194.90355 -28124.333 30 30 66.477992 1.5707963 1.5707963 1.5707963 -1.7090773e-12 6.4703798e-13 -2.8509972e-12 700 5.9792518 28.003958 -5225.1953 59830.193 1.0000033 5241.7393 5176.0409 5257.8057 108.96328 24.169839 -209.4259 -28184.03 30 30 66.477992 1.5707963 1.5707963 1.5707963 1.5378809e-12 2.673417e-13 -4.2366111e-13 800 4.3026987 18.716889 -5227.5777 59830.193 1.0000033 5216.8099 5181.2925 5284.6308 105.83882 85.783507 -180.33185 -28217.776 30 30 66.477992 1.5707963 1.5707963 1.5707963 -1.1932677e-12 3.3866243e-12 -8.8840046e-13 900 2.732668 14.509861 -5223.7136 59830.193 1.0000033 5220.5325 5168.1481 5282.4601 131.70921 99.989909 -204.66806 -28232.151 30 30 66.477992 1.5707963 1.5707963 1.5707963 -3.0730973e-13 1.8086088e-12 -3.643752e-13 1000 2.876696 14.284342 -5296.5037 59830.193 1.0000033 5313.0316 5287.339 5289.1406 29.973376 79.450685 -203.90058 -28254.514 30 30 66.477992 1.5707963 1.5707963 1.5707963 -3.7070347e-13 1.3966606e-12 -7.3363537e-13 Loop time of 16.5678 on 32 procs for 1000 steps with 6000 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 28640.6786182664 -28254.1435098329 -28254.514325659 Force two-norm initial, final = 7675.2776 14.284342 Force max component initial, final = 1290.7146 2.876696 Final line search alpha, max atom move = 0.0012089503 0.0034777825 Iterations, force evaluations = 1000 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.163 | 11.096 | 12.333 | 21.9 | 66.98 Bond | 0.018895 | 0.021935 | 0.024271 | 1.0 | 0.13 Kspace | 2.4769 | 3.7031 | 5.6345 | 38.0 | 22.35 Neigh | 0.25686 | 0.25743 | 0.25789 | 0.1 | 1.55 Comm | 1.3386 | 1.3602 | 1.382 | 1.0 | 8.21 Output | 0.0046182 | 0.0046266 | 0.0047922 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1241 | | | 0.75 Nlocal: 187.5 ave 210 max 157 min Histogram: 1 1 2 4 5 3 6 3 4 3 Nghost: 10038.1 ave 10161 max 9873 min Histogram: 1 3 0 4 2 5 3 9 3 2 Neighs: 193396 ave 216037 max 158721 min Histogram: 1 2 1 1 5 5 3 7 3 4 Total # of neighbors = 6188658 Ave neighs/atom = 1031.443 Ave special neighs/atom = 2 Neighbor list builds = 38 Dangerous builds = 2 undump sci log 2.3_Velocities.out