#------------------------------------------------------------------------------- # 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 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25537807 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0034433421 estimated relative force accuracy = 1.0369522e-05 using double precision KISS FFT 3d grid and FFT values/proc = 18722 7200 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 15 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) = 14.31 | 16.39 | 17.51 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 86.314748 3129.1433 16949.236 141184.09 1.4079299 -16640.115 -16344.415 -17863.177 158.83301 32.070002 -293.55833 -286872.89 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -2.3328416e-05 -1.7555609e-06 0.00079723053 100 30.146748 100.89449 -7433.9292 141184.09 1.4079299 7397.1143 7543.2556 7361.4178 -153.25569 84.376796 -96.193509 -298063.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.9061374 -17.480475 31.604163 200 20.317797 52.994347 -7185.8953 141184.09 1.4079299 7179.7792 7218.5711 7159.3356 -141.1896 110.11466 -36.720849 -298443.74 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 7.0700222 -18.748318 46.131587 300 5.5792275 37.48563 -7032.343 141184.09 1.4079299 7027.9318 7019.4048 7049.6922 -37.138941 98.011959 -62.592354 -298583.79 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.0790478 -1.3498766 43.036635 400 5.0071259 28.012367 -6944.3363 141184.09 1.4079299 6930.4735 6925.3609 6977.1745 24.359287 191.1315 -42.644849 -298679.08 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 8.2171513 -2.2753203 40.064916 500 5.40101 24.979853 -6851.8497 141184.09 1.4079299 6827.9213 6803.635 6923.9927 34.802479 159.23337 5.4804925 -298726.88 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 10.376757 -0.83883245 39.752014 600 1.4338485 11.731789 -6855.5426 141184.09 1.4079299 6791.6007 6829.9039 6945.1231 68.525052 187.37152 9.6351885 -298751.4 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 6.5771144 -1.4681027 39.492237 700 3.2776553 14.045047 -6822.2336 141184.09 1.4079299 6738.5308 6802.8651 6925.3048 65.006123 169.24468 32.206499 -298767.56 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 6.3390901 4.1137739 32.571737 800 1.501534 6.1756034 -6800.6734 141184.09 1.4079299 6705.1466 6774.5169 6922.3566 49.705385 190.8636 39.388242 -298775.17 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.8335912 1.1625187 29.066988 900 0.90775498 7.8396077 -6776.5816 141184.09 1.4079299 6682.0912 6755.2715 6892.382 37.028255 197.04967 34.11731 -298778.3 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.2971431 -0.80852851 26.117254 1000 1.5461894 11.213229 -6711.4296 141184.09 1.4079299 6628.2015 6701.0409 6805.0464 25.071412 192.78473 36.029199 -298786.62 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.0080604 -1.4816299 16.440442 1100 0.64901876 4.748709 -6696.7301 141184.09 1.4079299 6632.5046 6686.1259 6771.5599 22.612878 204.46984 26.376389 -298791.33 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.1609189 -4.5269754 19.336313 1200 0.44350756 2.4301283 -6680.29 141184.09 1.4079299 6618.1307 6676.5019 6746.2373 28.767922 216.46218 26.111942 -298792.27 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 5.5494158 -3.8452512 18.931485 1300 0.53967305 3.5257978 -6646.5299 141184.09 1.4079299 6599.2916 6652.0032 6688.2948 32.293526 219.44831 28.011969 -298793.27 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.7550938 -3.6007486 15.914179 1400 2.0096598 7.7658782 -6535.6517 141184.09 1.4079299 6526.0295 6580.2285 6500.6971 32.766377 208.71452 26.557839 -298796.66 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 4.2381855 -2.3374476 8.4249143 1500 1.0262546 6.8158809 -6448.5367 141184.09 1.4079299 6459.2472 6521.8019 6364.5608 34.394022 209.85512 26.739959 -298803.7 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.55060818 -1.2250704 1.6463062 1600 1.750709 9.2586112 -6402.9712 141184.09 1.4079299 6402.7034 6512.3022 6293.9082 53.33627 212.92652 35.71826 -298810.65 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.1122959 -0.51962549 2.6365832 1700 0.94458039 5.904524 -6368.2813 141184.09 1.4079299 6363.1342 6507.6367 6234.073 57.048959 213.4526 34.98337 -298816.73 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -1.5435272 -3.0039142 4.9868948 1800 2.4458099 9.6537379 -6347.6971 141184.09 1.4079299 6321.272 6495.9835 6225.8357 32.87597 188.19364 50.420262 -298824.74 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.35319698 0.16230633 2.2699534 1900 1.3542941 5.9089911 -6270.383 141184.09 1.4079299 6280.3993 6447.9085 6082.8412 26.725246 161.1417 57.033483 -298832.82 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.7969955 0.90377094 14.41026 2000 0.3495019 2.9238279 -6248.1558 141184.09 1.4079299 6262.1529 6430.2755 6052.039 31.499936 153.73003 54.413472 -298833.79 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.2835979 -1.2997187 13.112723 2100 1.8755373 6.0209221 -6124.4243 141184.09 1.4079299 6166.3044 6331.0732 5875.8952 40.333762 126.14456 57.795501 -298837.02 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.7660488 -2.836532 13.061897 2200 1.1201937 8.4980648 -6100.7808 141184.09 1.4079299 6148.4349 6321.3788 5832.5285 34.797119 120.16725 55.457973 -298840.49 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 3.961828 -0.7952692 11.724178 2300 0.81256815 4.9814307 -6092.2652 141184.09 1.4079299 6143.8637 6309.0532 5823.8788 35.096128 129.40931 57.953655 -298844.63 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.1889682 0.1002838 8.85381 2400 0.19783095 1.5882233 -6080.854 141184.09 1.4079299 6137.2356 6303.492 5801.8344 41.605495 124.64323 56.235638 -298845.79 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.5942251 -0.99296442 9.6253575 2500 0.20550887 1.9102349 -6068.004 141184.09 1.4079299 6131.0414 6295.0835 5777.8871 37.085567 117.81618 53.940899 -298846.02 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.1184129 -0.62628397 9.06504 2600 6.2094303 18.147077 -5890.4472 141184.09 1.4079299 6029.0977 6198.8614 5443.3823 21.607446 97.435935 48.075577 -298867.55 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 -0.88880743 -1.7879305 0.62803887 2700 0.72808117 5.7838125 -5855.7888 141184.09 1.4079299 5995.3108 6184.042 5388.0136 -4.6353879 116.94199 50.876553 -298874.12 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.046419 -2.3439898 8.4406314 2800 0.9641444 5.3530033 -5810.732 141184.09 1.4079299 5963.4463 6141.821 5326.9285 -8.70313 132.64238 57.546697 -298877.66 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.9335116 -0.33466002 9.4496287 2900 0.25457454 2.3398619 -5807.4358 141184.09 1.4079299 5968.3941 6134.2151 5319.6982 1.8819067 140.58441 58.58473 -298878.79 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 2.88496 -1.2601916 9.5314704 3000 0.20416988 1.5324054 -5807.3775 141184.09 1.4079299 5971.1992 6136.8583 5314.075 5.0357091 131.23926 61.341484 -298879.23 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 1.2063777 -0.7012882 9.797233 Loop time of 113.274 on 8 procs for 3000 steps with 10808 atoms 98.8% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -286872.886379893 -298879.227666355 -298879.22825195 Force two-norm initial, final = 3129.1433 1.5324054 Force max component initial, final = 86.314748 0.20416988 Final line search alpha, max atom move = 0.0021108752 0.00043097712 Iterations, force evaluations = 3000 5176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.468 | 68.677 | 95.693 | 354.9 | 60.63 Bond | 0.0046885 | 0.22396 | 0.33899 | 27.2 | 0.20 Kspace | 14.5 | 41.654 | 92.099 | 457.9 | 36.77 Neigh | 0.89065 | 0.89187 | 0.89305 | 0.1 | 0.79 Comm | 1.1665 | 1.3135 | 1.4281 | 8.5 | 1.16 Output | 0.0099297 | 0.0099892 | 0.010311 | 0.1 | 0.01 Modify | 0.009033 | 0.011183 | 0.0124 | 1.1 | 0.01 Other | | 0.4924 | | | 0.43 Nlocal: 1351 ave 1717 max 723 min Histogram: 2 0 0 0 0 0 1 1 2 2 Nghost: 11114.6 ave 13938 max 8968 min Histogram: 2 0 2 0 2 0 0 0 0 2 Neighs: 647339 ave 915789 max 160499 min Histogram: 2 0 0 0 0 0 0 3 1 2 Total # of neighbors = 5178710 Ave neighs/atom = 479.15526 Ave special neighs/atom = 1.6184308 Neighbor list builds = 47 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out