#------------------------------------------------------------------------------- # 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 = 0.024 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25577968 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035412458 estimated relative force accuracy = 1.0664357e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7260 1800 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) = 12.7 | 13.37 | 14.14 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 0 172.663 3240.3228 17633.501 138878.49 1.4411859 -17611.646 -16638.662 -18650.197 -151.50399 -333.53742 43.434943 -321027.29 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 -2.4832765e-05 -1.353885e-05 0.00030577274 100 24.470996 84.235671 -6992.6242 138878.49 1.4411859 6986.6828 7251.9164 6739.2734 -298.11764 -108.8481 79.462676 -332673.87 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 1.5696121 10.275805 43.516084 200 14.355081 46.536909 -6661.9464 138878.49 1.4411859 6773.2639 6858.3766 6354.1987 -273.93847 -91.440696 19.426 -332955.55 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 16.788258 -0.88856713 26.467449 300 5.5774889 32.799002 -6517.69 138878.49 1.4411859 6674.2173 6752.8533 6125.9994 -212.83317 -35.941031 45.311969 -333072.76 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 19.737479 6.4468654 3.2594851 400 3.013236 20.244413 -6511.5005 138878.49 1.4411859 6661.9251 6728.3968 6144.1796 -171.64967 -32.349179 34.768662 -333117.19 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 13.711949 5.1835035 -0.74841205 500 3.6002044 23.059122 -6473.0674 138878.49 1.4411859 6606.9052 6712.2818 6100.015 -201.72533 -34.540763 22.17211 -333138.97 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 14.567154 2.6207925 -1.0707886 600 0.99681799 7.3223992 -6492.9901 138878.49 1.4411859 6630.4649 6732.1063 6116.3991 -194.74761 -47.24667 26.991893 -333163.02 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 13.456208 -5.7763473 3.8217679 700 1.0421542 7.9240476 -6505.3798 138878.49 1.4411859 6649.4131 6735.4797 6131.2466 -186.23821 -50.732166 28.180598 -333169.94 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 18.704895 -5.1725922 4.5169959 800 1.0336048 6.3433707 -6513.1046 138878.49 1.4411859 6661.0902 6730.1187 6148.105 -195.78759 -48.760705 28.771298 -333173.16 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 15.761384 -3.9109105 4.4927479 900 1.2786619 11.508516 -6538.3439 138878.49 1.4411859 6710.8208 6761.1857 6143.0251 -216.84837 -109.9654 15.017155 -333180.29 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 16.323486 1.1595344 4.2154563 1000 1.4975207 6.6804544 -6533.1809 138878.49 1.4411859 6708.6161 6729.2024 6161.7243 -201.12687 -92.143395 24.004653 -333187.03 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 11.133743 -1.4399682 3.0418387 1100 0.56112713 3.800041 -6534.525 138878.49 1.4411859 6702.7863 6725.8446 6174.9442 -199.46136 -91.86557 22.241355 -333188.42 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 11.627521 -0.6675605 2.2530959 1200 0.31268697 2.2420775 -6538.1794 138878.49 1.4411859 6699.5721 6730.7421 6184.2242 -196.39557 -96.692907 24.521381 -333189.52 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 11.292916 -1.8380484 1.8477019 1300 2.581614 10.664948 -6533.0061 138878.49 1.4411859 6680.4196 6727.3285 6191.2702 -193.07462 -94.160511 42.912181 -333190.8 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 7.1767991 0.70275794 0.68992236 1400 1.8419184 7.4395012 -6516.0496 138878.49 1.4411859 6682.877 6715.7546 6149.5174 -204.66484 -105.38912 42.060214 -333197.1 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 5.6255211 -1.1957343 -0.091207218 1500 0.41342858 3.4379412 -6499.6345 138878.49 1.4411859 6677.998 6700.8862 6120.0193 -219.85418 -99.67842 48.042411 -333200.12 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 5.6275766 -0.023351088 3.4904005 1600 0.82234954 4.7978611 -6486.3988 138878.49 1.4411859 6672.6985 6691.6035 6094.8944 -237.53469 -92.330888 54.064528 -333202.53 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 3.1840694 1.9848499 2.9331671 1700 0.85915912 4.1122071 -6493.4202 138878.49 1.4411859 6675.1853 6697.2296 6107.8459 -251.55112 -98.692711 52.036455 -333203.4 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 5.1885624 2.3333516 1.85487 1800 0.49835208 3.780566 -6474.5188 138878.49 1.4411859 6677.153 6665.5374 6080.866 -269.74083 -103.86997 68.79911 -333204.96 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 5.1647747 2.4776295 3.7039167 1899 0.11287713 0.91611345 -6476.7017 138878.49 1.4411859 6677.7209 6666.6087 6085.7754 -270.60328 -99.082306 68.131977 -333205.49 36.8271 36.8271 102.4 1.5707963 1.5707963 1.5707963 3.4956394 3.1032962 1.5440308 Loop time of 28.7282 on 32 procs for 1899 steps with 10558 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -321027.291855022 -333205.489785464 -333205.492120329 Force two-norm initial, final = 3240.3228 0.91611345 Force max component initial, final = 172.663 0.11287713 Final line search alpha, max atom move = 0.0013651448 0.00015409362 Iterations, force evaluations = 1899 3282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8434 | 14.212 | 21.18 | 168.4 | 49.47 Bond | 0.0025136 | 0.047478 | 0.07487 | 12.1 | 0.17 Kspace | 5.5179 | 12.506 | 22.95 | 180.9 | 43.53 Neigh | 0.25711 | 0.25781 | 0.25898 | 0.1 | 0.90 Comm | 1.1449 | 1.4044 | 1.5354 | 10.6 | 4.89 Output | 0.0079293 | 0.0079422 | 0.0081956 | 0.1 | 0.03 Modify | 0.0039697 | 0.0064606 | 0.01112 | 2.3 | 0.02 Other | | 0.2866 | | | 1.00 Nlocal: 329.938 ave 439 max 160 min Histogram: 4 4 0 0 0 4 4 0 10 6 Nghost: 6366.94 ave 7860 max 4487 min Histogram: 8 0 0 1 7 0 0 4 4 8 Neighs: 155977 ave 236097 max 39822 min Histogram: 8 0 0 0 4 1 3 1 4 11 Total # of neighbors = 4991252 Ave neighs/atom = 472.74597 Ave special neighs/atom = 1.5849593 Neighbor list builds = 28 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out