#------------------------------------------------------------------------------- # 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) = 0.32360719 grid = 40 40 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0032437318 estimated relative force accuracy = 9.768402e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10557 3200 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 11.68 | 13.04 | 13.82 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 1.7232689 9.9310258 205.44138 120592.96 1.006734 -834.75809 -515.17653 733.61047 -27.483091 -87.880758 -191.33812 -169565.78 40 40 75.3706 1.5707963 1.5707963 1.5707963 1.8212098e-12 1.2017054e-12 -5.0581761e-13 100 20.56046 49.873748 22.9001 120747.79 1.0054431 -0.43181606 -22.953464 -45.315019 -35.405562 -82.233805 -201.17684 -169577.01 40.269776 40.138254 74.703597 1.5707963 1.5707963 1.5707963 9.1970875e-13 7.6250117e-13 1.1477486e-12 200 7.2835934 17.267107 -6.2360895 120731.9 1.0055755 0.41693196 11.921819 6.3695171 -39.580046 -74.520997 -217.60632 -169580.2 40.32997 40.176336 74.511583 1.5707963 1.5707963 1.5707963 1.1719514e-12 -7.6227913e-13 -3.0697667e-12 300 2.0145523 5.5809038 1.6330704 120697.29 1.0058638 -1.6923216 -1.9344372 -1.2724524 -36.828607 -80.785685 -212.96976 -169581.72 40.294589 40.1544 74.596363 1.5707963 1.5707963 1.5707963 -1.1444179e-12 -5.0892623e-13 -8.766321e-13 400 7.2378437 22.928847 8.3004092 120691.51 1.0059119 -0.71474456 -0.95064647 -23.235837 -44.148664 -75.682514 -213.47573 -169581.95 40.316166 40.166093 74.531167 1.5707963 1.5707963 1.5707963 -2.2931657e-13 2.1311841e-12 3.0153657e-13 500 1.8341081 10.066016 0.95615551 120641.18 1.0063316 -2.4432914 3.0845849 -3.5097601 -36.514347 -80.821544 -217.81264 -169583.31 40.332912 40.180048 74.443289 1.5707963 1.5707963 1.5707963 -9.279244e-13 1.4876989e-13 7.7493567e-13 600 0.71237246 6.0805014 25.199526 120621.86 1.0064928 -78.349694 26.556289 -23.805172 -36.386837 -81.643038 -215.60106 -169583.87 40.325355 40.179282 74.446737 1.5707963 1.5707963 1.5707963 -4.9549254e-13 -5.4134475e-13 -3.8202774e-13 700 5.5099083 23.62865 11.118749 120590.86 1.0067515 -20.586436 -6.4666639 -6.3031472 -38.340524 -87.985222 -214.09846 -169584.59 40.334522 40.187733 74.395041 1.5707963 1.5707963 1.5707963 -6.4759309e-13 -3.0908609e-13 -1.2003731e-12 800 7.0336564 30.026268 44.691726 120296.95 1.0092113 -45.832334 -17.485797 -70.757048 -32.895761 -103.29736 -200.55791 -169586.22 40.374876 40.213046 74.092873 1.5707963 1.5707963 1.5707963 -5.2580162e-13 -1.9966251e-12 1.1686208e-12 900 9.72199 25.529638 12.758683 120271 1.009429 -35.842543 4.2096564 -6.6431613 -39.834429 -102.57173 -206.63829 -169589.08 40.387364 40.220741 74.039818 1.5707963 1.5707963 1.5707963 -1.5013546e-12 -1.0427215e-12 7.5539575e-13 1000 6.5903435 27.601179 39.322042 120303.9 1.009153 -43.069253 -47.722558 -27.174315 -46.260341 -100.87625 -214.65778 -169589.86 40.3882 40.228337 74.044554 1.5707963 1.5707963 1.5707963 -2.3713254e-12 1.3509194e-12 8.0335738e-13 Loop time of 17.2885 on 32 procs for 1000 steps with 9101 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -169565.776149908 -169589.849191112 -169589.863661106 Force two-norm initial, final = 2153.4363 122.24489 Force max component initial, final = 1466.3737 81.532532 Final line search alpha, max atom move = 1.5973606e-06 0.00013023685 Iterations, force evaluations = 1000 2381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049038 | 5.4368 | 8.8407 | 139.2 | 31.45 Bond | 0.0021547 | 0.039152 | 0.058481 | 10.5 | 0.23 Kspace | 4.8878 | 8.3333 | 13.798 | 113.8 | 48.20 Neigh | 0.20272 | 0.20403 | 0.20525 | 0.2 | 1.18 Comm | 0.46372 | 0.67583 | 0.76249 | 14.3 | 3.91 Output | 0.0039629 | 0.0039739 | 0.0041505 | 0.1 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.595 | | | 15.01 Nlocal: 284.406 ave 414 max 0 min Histogram: 8 0 0 0 0 0 0 0 11 13 Nghost: 4234.03 ave 5919 max 3090 min Histogram: 8 0 6 10 0 0 0 0 0 8 Neighs: 87407.1 ave 146504 max 0 min Histogram: 8 0 0 0 0 5 3 0 8 8 Total # of neighbors = 2797028 Ave neighs/atom = 307.33194 Ave special neighs/atom = 1.8929788 Neighbor list builds = 49 Dangerous builds = 21 undump sci unfix 2_3_1 log 2.4_Velocities.out