#------------------------------------------------------------------------------- # Stage 2.3: 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 fix 2_3_1 all box/relax x 0.987 y 0.987 z 0.987 couple none vmax 0.01 dilate all dump sci all custom 1000 2.3.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) = 0.32401103 grid = 40 40 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0030169466 estimated relative force accuracy = 9.0854452e-06 using double precision KISS FFT 3d grid and FFT values/proc = 11664 4800 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 11.69 | 13.24 | 14.09 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 3.3772268 15.090572 -173.434 132862.09 0.91376733 100.32181 -52.923261 472.90345 -35.805914 0.96908202 107.69785 -169463.38 40 40 83.038805 1.5707963 1.5707963 1.5707963 -2.0872193e-13 -1.3858914e-12 -2.6068037e-13 100 5.0331607 17.509367 -11.442213 132656.14 0.91518596 5.8692558 11.633046 16.824339 -35.649942 -3.8620188 105.23542 -169466.65 40.005144 40.056369 82.782766 1.5707963 1.5707963 1.5707963 -9.7077901e-13 -1.5489832e-12 3.952394e-13 200 7.8942939 39.491613 36.628608 132469.36 0.91647635 -31.795005 -24.79476 -53.29606 -39.868123 -14.669052 105.25631 -169467.6 40.015432 40.124146 82.505353 1.5707963 1.5707963 1.5707963 1.18483e-12 9.343637e-13 5.2757798e-13 300 4.6024744 33.356762 -12.954866 132484.59 0.91637101 -6.5352877 20.598845 24.80104 -50.00623 -11.457088 115.51929 -169467.97 40.022607 40.13809 82.471385 1.5707963 1.5707963 1.5707963 6.5814021e-13 -1.1215473e-12 3.7481129e-13 400 1.1865467 11.338168 -0.80399526 132470.57 0.91646796 -5.0387356 2.6356292 4.8150921 -43.317287 -11.209452 116.31393 -169471.82 40.022243 40.120241 82.500095 1.5707963 1.5707963 1.5707963 -1.9726443e-12 -6.6324723e-13 -2.7586822e-12 500 14.484837 22.994452 9.8287837 132474.82 0.9164386 -19.451876 -2.0352605 -7.9992148 -46.54678 -9.47066 118.24638 -169472.85 40.019626 40.109726 82.529763 1.5707963 1.5707963 1.5707963 6.7945649e-13 -9.9964481e-13 -3.623768e-13 600 3.9868411 14.689307 5.4951238 132503.95 0.91623707 -2.9310019 -9.5828677 -3.9715019 -42.713714 -13.423599 119.7759 -169474.11 40.020559 40.100479 82.565027 1.5707963 1.5707963 1.5707963 2.0392577e-12 -2.9887204e-13 -4.7029047e-13 700 3.3581934 16.690683 28.257843 132483.6 0.91637783 -43.974312 -1.630696 -39.168522 -40.054678 -10.81653 117.97005 -169474.3 40.019886 40.106716 82.540896 1.5707963 1.5707963 1.5707963 1.0507151e-12 1.5210055e-12 -9.1748831e-13 800 0.72540459 4.7791234 2.7852083 132492.62 0.91631548 -5.0321468 -2.2611985 -1.0622797 -41.554449 -13.277028 116.50208 -169474.96 40.018592 40.097377 82.568409 1.5707963 1.5707963 1.5707963 5.5333516e-13 1.4843682e-13 9.2104102e-13 900 1.3315505 7.7552112 1.2699244 132477.78 0.91641811 0.24121 2.5553449 -6.6063281 -39.473652 -14.501657 115.68347 -169476.68 40.019908 40.103054 82.544759 1.5707963 1.5707963 1.5707963 1.2070345e-12 -6.9011463e-13 -3.4052761e-12 1000 4.7643812 23.699826 -13.857579 132487.99 0.91634748 7.7354932 11.885456 21.951787 -27.389659 -6.1927813 118.56037 -169477.26 40.0238 40.123032 82.501994 1.5707963 1.5707963 1.5707963 4.7561954e-13 -3.9435122e-13 3.2596148e-13 Loop time of 20.022 on 32 procs for 1000 steps with 9101 atoms 98.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -169463.376908169 -169477.264991018 -169477.26539337 Force two-norm initial, final = 944.48354 58.739631 Force max component initial, final = 918.23729 44.610746 Final line search alpha, max atom move = 2.5603121e-06 0.00011421743 Iterations, force evaluations = 1000 2421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017608 | 5.5373 | 9.5375 | 166.3 | 27.66 Bond | 0.0031749 | 0.040984 | 0.068093 | 11.8 | 0.20 Kspace | 5.846 | 9.8956 | 15.492 | 125.8 | 49.42 Neigh | 0.25851 | 0.25956 | 0.26109 | 0.1 | 1.30 Comm | 0.36687 | 0.65281 | 0.77671 | 18.4 | 3.26 Output | 0.004333 | 0.0043425 | 0.0045036 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.631 | | | 18.14 Nlocal: 284.406 ave 453 max 0 min Histogram: 8 0 0 3 1 0 0 3 1 16 Nghost: 3932.41 ave 6093 max 1068 min Histogram: 4 4 0 4 0 4 2 2 4 8 Neighs: 86532.7 ave 152301 max 0 min Histogram: 8 4 0 0 0 0 0 7 1 12 Total # of neighbors = 2769047 Ave neighs/atom = 304.25744 Ave special neighs/atom = 1.8929788 Neighbor list builds = 42 Dangerous builds = 18 undump sci unfix 2_3_1 log 2.4_Velocities.out