#------------------------------------------------------------------------------- # 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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2523426 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0035628778 estimated relative force accuracy = 1.0729501e-05 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 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) = 11.6 | 11.63 | 11.65 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 4639.5175 15320.821 57361.412 56552.916 1.1121793 -50609.553 -72831.078 -48643.606 2743.6619 3779.3257 4620.5602 39620.166 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -1.7053026e-12 2.7284841e-12 -3.6379788e-12 100 49.700929 236.0928 -2374.686 56552.916 1.1121793 2462.4606 2091.2573 2570.3402 -8.1467268 345.83642 130.43392 -55776.392 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -7.1054274e-14 1.2008172e-12 -2.1467272e-12 200 12.617213 94.513008 -2804.3227 56552.916 1.1121793 2551.3369 2897.067 2964.564 122.25212 37.014502 -74.774623 -58071.536 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 1.2221335e-12 -1.1581847e-12 1.3624657e-12 300 7.9654111 51.364868 -2967.8011 56552.916 1.1121793 2612.905 3112.0068 3178.4914 -142.15652 22.850418 6.3879658 -58681.662 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.4026115e-12 3.7232439e-12 3.6060044e-13 400 11.154405 57.355951 -2968.2863 56552.916 1.1121793 2660.1399 2923.2943 3321.4247 -157.08602 -127.59442 65.580311 -58953.2 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.1796787e-13 -1.3322676e-12 1.6999735e-12 500 3.8215783 27.634573 -3198.9094 56552.916 1.1121793 2918.2396 3176.651 3501.8377 1.6813051 -99.977308 5.8800002 -59095.232 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -7.2364337e-13 -1.4370727e-12 -5.8619776e-14 600 2.5696829 15.770533 -3378.4489 56552.916 1.1121793 3154.0424 3243.0333 3738.2711 94.790848 -13.784338 -110.55322 -59182.724 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 1.8065549e-12 -2.8030911e-12 -1.438849e-12 700 4.0120864 17.481341 -3360.3561 56552.916 1.1121793 3162.7782 3280.5336 3637.7565 118.651 70.228108 -80.665738 -59226.98 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 1.4512835e-12 -1.7985613e-13 1.7941204e-13 800 2.5631167 12.211725 -3269.2326 56552.916 1.1121793 2973.0971 3157.778 3676.8227 212.29568 29.049031 -125.67216 -59262.265 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -1.398881e-13 1.7212898e-12 -2.2826185e-13 900 1.8268457 10.128374 -3229.2937 56552.916 1.1121793 2974.2222 3088.9852 3624.6736 239.04827 -5.6294399 -143.71765 -59284.905 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.8624659e-13 -9.796608e-13 -3.2549519e-12 1000 0.92779518 5.6375332 -3247.4881 56552.916 1.1121793 3017.9895 3094.2258 3630.249 264.97431 7.0569152 -115.58995 -59298.159 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 1.0115242e-12 1.6742163e-13 -2.8910208e-12 1100 1.7504131 6.5831667 -3244.8855 56552.916 1.1121793 2964.6028 3159.5874 3610.4663 246.31293 -17.670976 -124.86821 -59310.585 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -2.1066482e-12 1.5276669e-13 -6.7945649e-14 1200 5.0767576 14.253447 -3253.3912 56552.916 1.1121793 3003.2459 3179.0765 3577.8511 247.98164 -19.384936 -211.31022 -59317.749 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.4039438e-13 1.165068e-12 -5.6177285e-13 1300 4.2752197 17.36141 -3268.3196 56552.916 1.1121793 2995.3092 3230.2865 3579.3631 282.70032 -8.3271738 -244.82873 -59332.785 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -8.7085894e-13 -1.0185186e-12 -1.3824497e-12 1400 0.65892968 6.0543847 -3283.141 56552.916 1.1121793 3027.9704 3263.6973 3557.7554 240.46853 -8.2880404 -226.71138 -59340.771 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -2.3003821e-13 1.2162493e-13 9.7721831e-13 1500 0.5117718 3.2318889 -3284.9896 56552.916 1.1121793 3011.3881 3274.5719 3569.0087 246.73326 -55.45774 -221.47845 -59344.823 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 3.53928e-12 -2.2726265e-13 -4.1011639e-13 1600 0.33077841 2.4845371 -3290.7222 56552.916 1.1121793 2997.5806 3294.1375 3580.4483 237.79509 -63.243124 -211.12144 -59345.883 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 3.7553294e-13 -1.1504131e-12 -7.3541173e-13 1640 0.083526998 0.97087558 -3287.0586 56552.916 1.1121793 2994.4813 3293.845 3572.8495 239.67573 -65.052407 -211.70021 -59345.98 38.384127 38.384127 38.384127 1.5707963 1.5707963 1.5707963 -3.8447023e-13 -1.4451218e-12 -2.001399e-12 Loop time of 42.3906 on 8 procs for 1640 steps with 5412 atoms 99.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = 39620.1657832042 -59345.9785397663 -59345.9797891683 Force two-norm initial, final = 15320.821 0.97087558 Force max component initial, final = 4639.5175 0.083526998 Final line search alpha, max atom move = 0.0011373434 9.4998878e-05 Iterations, force evaluations = 1640 3321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.469 | 33.799 | 35.692 | 15.3 | 79.73 Bond | 0.10435 | 0.11252 | 0.12202 | 1.9 | 0.27 Kspace | 4.9729 | 6.8574 | 8.181 | 33.8 | 16.18 Neigh | 0.62218 | 0.62316 | 0.62419 | 0.1 | 1.47 Comm | 0.78814 | 0.79956 | 0.81159 | 0.9 | 1.89 Output | 0.0038052 | 0.0038405 | 0.004066 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1953 | | | 0.46 Nlocal: 676.5 ave 695 max 652 min Histogram: 2 0 0 1 0 1 0 1 1 2 Nghost: 9410 ave 9516 max 9313 min Histogram: 2 0 0 3 0 0 0 1 0 2 Neighs: 371812 ave 388582 max 364163 min Histogram: 2 2 1 1 1 0 0 0 0 1 Total # of neighbors = 2974495 Ave neighs/atom = 549.61105 Ave special neighs/atom = 1.8691796 Neighbor list builds = 56 Dangerous builds = 5 undump sci log 2.3_Velocities.out