#------------------------------------------------------------------------------- # 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 minimize 0.0 1.0 3000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25565096 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0025687938 estimated relative force accuracy = 7.7358463e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 6 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) = 12.25 | 12.32 | 12.66 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 2158.2095 8859.7461 -14894.014 66008.132 0.99705035 14653.102 18324.901 11704.038 2739.2425 -2794.9141 -1100.8247 33503.577 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 1.0686563e-11 -1.9895197e-13 4.206413e-12 100 59.723948 263.82018 -5066.447 66008.132 0.99705035 4960.3271 5132.1093 5106.9046 311.58004 115.12704 205.67862 -27705.265 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 -1.2718715e-12 6.3415939e-13 2.3412383e-12 200 16.227923 129.3644 -5269.9615 66008.132 0.99705035 5061.8996 5391.0291 5356.9557 381.45476 118.027 171.3858 -29892.422 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 1.6644464e-12 9.8498987e-13 -7.1143091e-13 300 6.5830365 54.010329 -5136.8317 66008.132 0.99705035 5181.1137 4991.0261 5238.3554 158.8049 168.55677 74.930453 -30426.725 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 8.9439567e-13 1.9184654e-13 1.4948043e-12 400 7.467171 50.023983 -5111.6053 66008.132 0.99705035 5182.0185 4916.3185 5236.479 -19.214435 244.81158 80.141672 -30657.843 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 4.0483172e-12 2.4105162e-12 2.1289637e-12 500 4.8047616 35.351018 -5183.5774 66008.132 0.99705035 5257.9406 4966.5039 5326.2878 -24.388397 237.59488 71.231681 -30791.391 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 1.2416734e-12 1.5898394e-12 -1.0835777e-13 600 3.9444985 24.510452 -5175.0645 66008.132 0.99705035 5275.2104 4959.0632 5290.9198 -23.827212 256.20059 14.593793 -30896.849 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 1.7701396e-12 4.4497739e-13 -1.6591173e-12 700 3.6144125 23.105653 -5331.2909 66008.132 0.99705035 5406.3787 5190.6055 5396.8884 -7.0295913 308.52941 24.76681 -30963.211 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 1.6742163e-13 -5.5688787e-13 -2.6894043e-12 800 2.434055 15.980106 -5339.3019 66008.132 0.99705035 5413.405 5212.5605 5391.9403 -28.746511 268.66983 50.641772 -31012.541 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 6.8922645e-13 -5.2513549e-13 2.5335289e-12 900 1.4755376 10.948828 -5314.8498 66008.132 0.99705035 5432.6736 5135.2243 5376.6516 -11.968943 240.61835 86.00228 -31042.811 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 3.1663561e-13 -1.4299673e-12 -9.6145314e-13 1000 1.4259906 9.8814648 -5359.5778 66008.132 0.99705035 5406.2227 5217.9569 5454.5538 31.227678 237.93203 72.859178 -31059.981 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 8.268386e-13 -1.2283508e-12 1.3098411e-12 1100 2.478652 10.938233 -5319.5447 66008.132 0.99705035 5389.4114 5261.0528 5308.1698 29.916981 265.29759 7.0587966 -31084.141 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 -8.8395957e-13 -2.9229952e-12 -1.0815793e-12 1200 1.9410519 9.6136906 -5294.9608 66008.132 0.99705035 5400.9315 5192.9845 5290.9666 22.633834 277.07971 29.768739 -31107.826 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 -1.0013101e-12 -2.9087843e-13 -1.8784974e-13 1300 3.4624416 15.297037 -5295.4003 66008.132 0.99705035 5367.2559 5180.7164 5338.2286 -16.545731 284.74014 15.563929 -31121.19 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 3.1967762e-12 -3.006484e-13 -3.3983927e-13 1400 2.570167 12.968239 -5291.6477 66008.132 0.99705035 5350.8127 5169.6593 5354.4712 -9.4307554 310.90839 32.619273 -31147.377 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 1.6938673e-12 -2.1626034e-12 -5.639933e-13 1500 0.61888326 4.8254029 -5315.0408 66008.132 0.99705035 5396.7209 5178.5763 5369.8251 -1.9972104 310.71881 38.691165 -31151.857 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 2.972067e-13 -4.3502979e-12 -8.0380147e-14 1600 2.3152032 16.104953 -5258.4243 66008.132 0.99705035 5360.4206 5164.502 5250.3503 -4.9982746 281.54286 41.387184 -31156.852 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 -2.7972624e-12 -1.2740919e-12 -1.2283508e-12 1700 1.5172666 6.8127281 -5220.5225 66008.132 0.99705035 5319.0489 5128.9752 5213.5435 -1.1986354 280.68458 82.121415 -31170.346 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 -1.3875012e-12 4.5136117e-13 -2.8850811e-12 1800 0.68242713 6.041752 -5245.4971 66008.132 0.99705035 5311.0651 5176.4193 5249.0068 -14.01968 283.3377 85.996946 -31180.227 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 6.6791017e-13 -1.7809088e-12 -8.7951868e-13 1900 0.26470202 2.6192948 -5273.6553 66008.132 0.99705035 5349.338 5203.5915 5268.0364 -18.640302 296.24255 71.094291 -31187.61 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 2.5541236e-12 -2.2273294e-12 8.5353946e-13 1978 0.11160551 0.95854882 -5275.2538 66008.132 0.99705035 5355.3819 5201.6809 5268.6987 -18.511182 301.09674 76.776829 -31188.12 40.41406 40.41406 40.41406 1.5707963 1.5707963 1.5707963 -3.4602876e-13 7.1875839e-13 3.4683367e-12 Loop time of 48.6442 on 8 procs for 1978 steps with 6600 atoms 99.3% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = 33503.5768092462 -31188.1172355463 -31188.1195471846 Force two-norm initial, final = 8859.7461 0.95854882 Force max component initial, final = 2158.2095 0.11160551 Final line search alpha, max atom move = 0.00092733101 0.00010349525 Iterations, force evaluations = 1978 3974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.871 | 39.147 | 40.962 | 19.8 | 80.48 Bond | 0.12257 | 0.12595 | 0.13295 | 0.9 | 0.26 Kspace | 5.9626 | 7.7637 | 10.048 | 44.4 | 15.96 Neigh | 0.70473 | 0.70539 | 0.70628 | 0.1 | 1.45 Comm | 0.69584 | 0.70927 | 0.71966 | 1.1 | 1.46 Output | 0.0044731 | 0.0045057 | 0.0046951 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1888 | | | 0.39 Nlocal: 825 ave 847 max 791 min Histogram: 1 0 1 0 1 0 1 1 1 2 Nghost: 10461.1 ave 10560 max 10375 min Histogram: 2 0 1 0 2 0 1 0 0 2 Neighs: 473809 ave 500939 max 448544 min Histogram: 2 0 0 2 0 1 1 0 1 1 Total # of neighbors = 3790473 Ave neighs/atom = 574.31409 Ave special neighs/atom = 2 Neighbor list builds = 61 Dangerous builds = 5 undump sci log 2.3_Velocities.out