#------------------------------------------------------------------------------- # 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 ... WARNING: System is not charge neutral, net charge = 0.0004 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25538468 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0026344891 estimated relative force accuracy = 7.9336856e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 generated 0 of 6 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) = 12.26 | 12.33 | 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 2314.734 9340.5543 -14479.511 66718.997 1.0048733 13500.514 14785.906 15152.112 -530.33534 2064.0886 330.57213 33872.165 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -9.3223207e-12 -8.6401997e-12 1.0089707e-12 100 69.4697 308.40791 -5386.5419 66718.997 1.0048733 5354.0612 5281.1687 5524.3959 -201.66196 266.14163 68.735193 -30451.025 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.8829382e-13 1.961098e-12 2.4868996e-12 200 20.084309 96.157778 -5076.0932 66718.997 1.0048733 5113.134 5053.7577 5061.3878 -190.58855 90.413558 100.44749 -32421.157 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 1.2860824e-12 2.4353852e-12 1.1675105e-12 300 7.1299646 66.169514 -5142.8893 66718.997 1.0048733 5049.8127 5082.3689 5296.4864 -163.39114 119.64598 29.455789 -33088.637 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 2.7711167e-12 -7.5672801e-13 2.3270275e-13 400 13.512386 53.582681 -5073.4974 66718.997 1.0048733 5097.4314 4915.5221 5207.5387 -80.255943 76.675836 91.089174 -33324.94 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -2.3430147e-12 7.8159701e-13 3.2738257e-12 500 10.515184 43.864181 -5084.229 66718.997 1.0048733 5082.0613 4878.293 5292.3328 21.820002 117.61756 -32.156356 -33466.55 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.334044e-12 -2.0534685e-12 5.4356519e-13 600 7.6390984 23.882015 -5074.0167 66718.997 1.0048733 5112.194 4923.4161 5186.44 127.18031 78.316658 -35.704675 -33543.54 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.6142643e-13 1.7745805e-12 6.3904437e-13 700 2.6962907 21.43317 -5156.1801 66718.997 1.0048733 5157.6588 5037.4502 5273.4313 186.21195 140.46203 -14.500213 -33612.311 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.1679546e-12 -3.0242475e-12 -2.2479796e-12 800 2.7039721 17.177499 -5122.6197 66718.997 1.0048733 5105.5576 5006.9352 5255.3663 197.40749 198.8451 -50.758799 -33653.48 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -6.7679196e-13 1.4077628e-12 8.6863849e-13 900 1.1657944 6.1525608 -5143.2608 66718.997 1.0048733 5160.3885 5027.3549 5242.0391 175.64166 219.86927 -94.628467 -33678.495 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 1.0862422e-12 8.4332541e-13 6.4304118e-13 1000 2.2946227 10.252942 -5127.9489 66718.997 1.0048733 5108.1039 5012.2806 5263.4621 167.56784 204.85228 -39.741975 -33686.102 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 1.8607338e-13 -1.3071766e-12 -4.7872817e-13 1100 3.1516921 16.820076 -5129.2017 66718.997 1.0048733 5126.4782 5004.546 5256.581 177.89778 189.17794 -79.785964 -33700.972 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.5876189e-12 1.0434431e-12 1.6529e-12 1200 1.2846679 4.2518308 -5115.0381 66718.997 1.0048733 5137.2333 5002.3078 5205.5734 156.71433 203.98993 -43.636695 -33712.613 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.2378987e-13 1.7419399e-13 -1.5343282e-12 1300 4.1958123 17.681853 -5197.9249 66718.997 1.0048733 5209.5064 5073.7457 5310.5225 108.95696 157.18638 -7.2040375 -33724.942 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 5.3290705e-14 1.5194512e-12 1.3185009e-12 1400 2.0841623 9.0802784 -5185.3066 66718.997 1.0048733 5207.757 5053.6851 5294.4778 91.613465 148.2707 -3.3443015 -33737.658 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -4.0796255e-12 4.8916426e-13 1.7057467e-12 1500 3.0779405 9.0534312 -5232.2918 66718.997 1.0048733 5210.7301 5096.6284 5389.517 83.133748 167.11826 -13.370342 -33748.67 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 1.4344081e-12 1.0509371e-12 2.2137847e-13 1600 2.0800323 8.1371878 -5226.7053 66718.997 1.0048733 5188.6324 5083.2497 5408.2337 87.338079 146.04651 -24.985402 -33766.692 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.4379609e-12 1.1379786e-12 -7.9491969e-14 1700 1.5485252 9.3423996 -5214.4091 66718.997 1.0048733 5159.9106 5083.7103 5399.6062 84.241559 150.18961 -28.08324 -33771.191 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 4.5741189e-13 -1.1960988e-12 1.9211854e-12 1800 1.9714102 7.5153824 -5173.1858 66718.997 1.0048733 5153.4936 5029.2064 5336.8576 102.99609 113.51682 -31.032042 -33775.273 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.8820501e-12 -3.4794667e-12 3.2620573e-12 1900 1.011073 4.6671609 -5170.9491 66718.997 1.0048733 5191.9204 5008.2262 5312.7007 93.855906 125.13832 -56.279535 -33782.848 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.0181855e-12 -1.214695e-12 -1.0581536e-12 2000 0.77787156 4.395774 -5169.8469 66718.997 1.0048733 5192.3069 5017.9459 5299.2878 84.50791 117.35389 -52.917266 -33783.991 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 6.9022565e-13 2.2742919e-13 1.8736124e-12 2100 1.3536156 6.3594885 -5171.5662 66718.997 1.0048733 5193.3249 5046.1466 5275.2272 68.938486 123.92422 -38.060103 -33786.099 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 1.2602974e-12 1.0821344e-12 -3.8558046e-13 2200 4.1068065 17.41024 -5170.4463 66718.997 1.0048733 5172.1604 5060.2582 5278.9204 104.19121 132.08517 -55.533758 -33790.807 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -1.179945e-12 5.0648374e-13 1.1403101e-12 2300 0.75020878 3.554367 -5166.2674 66718.997 1.0048733 5163.4967 5037.4096 5297.896 70.391405 140.38268 -43.718414 -33796.15 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -2.5080493e-12 -1.8982593e-12 1.1653178e-12 2400 0.92537075 4.4746526 -5151.9789 66718.997 1.0048733 5152.7975 5028.7158 5274.4235 64.191366 135.52608 -21.090083 -33796.95 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 -5.4434235e-13 -1.0397239e-12 1.49325e-12 2500 2.3669959 9.4478451 -5131.014 66718.997 1.0048733 5132.6627 5008.3457 5252.0336 59.345554 151.65507 -11.088592 -33801.781 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 1.1408652e-12 1.2896351e-12 1.5596413e-12 2600 1.9663198 7.7954074 -5147.061 66718.997 1.0048733 5137.7511 5038.0715 5265.3604 66.772985 147.32321 -14.164777 -33803.714 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 1.1224355e-13 4.85334e-13 -5.6149529e-13 2700 0.40950525 1.4101738 -5148.3532 66718.997 1.0048733 5131.9037 5048.5501 5264.6057 62.470525 145.77744 -5.9504261 -33805.981 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 2.4688029e-12 2.2016278e-12 7.6638695e-13 2800 0.50895731 2.1476914 -5149.2972 66718.997 1.0048733 5125.1575 5047.6917 5275.0424 60.491221 133.72978 2.5349848 -33806.204 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 2.310041e-12 -4.1855408e-14 -7.9503071e-13 2820 0.27343752 0.94707222 -5146.3008 66718.997 1.0048733 5121.4486 5041.7362 5275.7175 60.877634 131.4434 2.3294211 -33806.248 40.55862 40.55862 40.55862 1.5707963 1.5707963 1.5707963 6.3085648e-13 2.1198598e-12 3.7808645e-13 Loop time of 150.997 on 8 procs for 2820 steps with 6672 atoms 99.0% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = 33872.1647398069 -33806.2455839045 -33806.2477529945 Force two-norm initial, final = 9340.5543 0.94707222 Force max component initial, final = 2314.734 0.27343752 Final line search alpha, max atom move = 0.0011582761 0.00031671616 Iterations, force evaluations = 2820 5541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.696 | 114.66 | 129.83 | 94.0 | 75.94 Bond | 0.31658 | 0.37576 | 0.40077 | 4.2 | 0.25 Kspace | 16.704 | 31.915 | 49.933 | 178.6 | 21.14 Neigh | 1.5919 | 1.5934 | 1.5947 | 0.1 | 1.06 Comm | 1.9042 | 1.9268 | 1.9559 | 1.4 | 1.28 Output | 0.0087283 | 0.0088125 | 0.0093053 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.516 | | | 0.34 Nlocal: 834 ave 853 max 807 min Histogram: 1 1 0 0 1 0 2 0 1 2 Nghost: 10422.4 ave 10506 max 10359 min Histogram: 2 2 0 0 0 0 1 1 1 1 Neighs: 478988 ave 511883 max 436060 min Histogram: 1 0 0 0 1 2 2 1 0 1 Total # of neighbors = 3831904 Ave neighs/atom = 574.32614 Ave special neighs/atom = 1.9964029 Neighbor list builds = 65 Dangerous builds = 5 undump sci log 2.3_Velocities.out