#------------------------------------------------------------------------------- # 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) = 0.25570193 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0027808674 estimated relative force accuracy = 8.3744995e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 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) = 11.83 | 12.17 | 12.23 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 3451.1676 14745.138 71148.702 65736.674 1.1942357 -66642.638 -68451.533 -78351.934 2037.9022 12291.417 -1793.5157 46150.717 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -1.8189894e-12 1.2278178e-11 4.7748472e-12 100 82.51483 330.6251 -1839.0532 65736.674 1.1942357 1538.1721 1834.0996 2144.8879 164.54424 194.99316 -121.34768 -61327.674 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 1.1795009e-12 -3.7125858e-13 2.1973534e-12 200 77.134753 153.52786 -3252.7113 65736.674 1.1942357 3392.1774 3415.5644 2950.392 61.299897 251.82634 185.02011 -63773.328 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 2.6396663e-12 -1.2003731e-12 -1.8047785e-12 300 12.084389 61.93361 -3391.6771 65736.674 1.1942357 3476.2507 3260.801 3437.9796 17.571567 355.40782 111.49517 -64464.075 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -1.2079227e-13 1.4104273e-12 -1.6786572e-12 400 5.9076968 38.996747 -3295.6157 65736.674 1.1942357 3475.2301 3088.211 3323.406 116.69261 334.54239 -2.3392149 -64761.857 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 7.8337337e-13 1.0915713e-12 -3.0562219e-12 500 22.291306 54.084558 -3467.8919 65736.674 1.1942357 3556.5179 3407.5023 3439.6554 174.25424 318.2157 24.971721 -64964.299 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 1.0995649e-12 8.970602e-13 -1.1439738e-12 600 4.3878794 27.751941 -3434.8184 65736.674 1.1942357 3555.1097 3298.082 3451.2635 80.667931 281.12621 -0.95734825 -65098.575 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -1.6582291e-12 -1.2012613e-12 -1.1208812e-12 700 3.8946868 26.479541 -3394.7176 65736.674 1.1942357 3423.372 3337.3021 3423.4787 219.2904 271.47257 133.25084 -65156.772 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 2.0783375e-13 2.4114044e-12 2.4495961e-12 800 1.4430164 12.982136 -3463.428 65736.674 1.1942357 3457.1987 3444.1954 3488.8899 216.24014 287.10496 113.6327 -65179.643 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -2.8514968e-12 -3.4088288e-12 -9.3525188e-13 900 1.0269378 9.2938906 -3394.2437 65736.674 1.1942357 3329.0741 3371.0509 3482.6061 153.51112 285.01895 126.40446 -65224.274 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -1.4259705e-12 1.7408297e-13 -2.9660718e-12 1000 2.2007461 9.7082703 -3329.7266 65736.674 1.1942357 3158.4663 3324.9412 3505.7722 139.80575 311.55418 149.42063 -65237.218 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -1.2847501e-12 9.8188124e-13 -1.0642598e-12 1100 1.1610254 8.5026668 -3290.6389 65736.674 1.1942357 3115.1059 3244.987 3511.8237 147.84758 310.98195 196.67205 -65248.834 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 7.7671203e-13 2.9256597e-12 1.5498713e-12 1200 0.44114779 3.3486783 -3242.8133 65736.674 1.1942357 3068.0059 3194.2132 3466.2207 150.10486 316.33314 207.87194 -65257.329 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -2.7933211e-13 -2.0743407e-12 1.6886492e-13 1300 1.7027729 8.1161323 -3172.7481 65736.674 1.1942357 3014.7485 3117.7781 3385.7177 165.78156 297.42493 203.77115 -65261.317 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 1.6460167e-12 1.9817481e-12 1.9520496e-12 1400 3.326325 15.33097 -3141.4712 65736.674 1.1942357 3072.4766 3056.6724 3295.2647 201.31164 361.43089 252.63395 -65273.799 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -1.677769e-12 -1.1688428e-12 -5.8619776e-14 1500 1.2001657 6.2054108 -3209.6655 65736.674 1.1942357 3104.3585 3169.2111 3355.4268 174.54718 383.71059 232.01817 -65279.622 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 2.922107e-13 -4.0856207e-13 -7.7710061e-13 1600 0.27099543 2.5989741 -3213.907 65736.674 1.1942357 3135.3299 3182.6266 3323.7646 151.57473 410.7474 229.01978 -65285.652 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -1.9939606e-13 2.6125768e-12 -1.6249224e-12 1700 0.32812269 1.8903579 -3205.3827 65736.674 1.1942357 3127.3669 3184.5771 3304.2041 148.28105 417.47659 228.13129 -65285.974 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -2.5242725e-12 -9.7744035e-13 -3.8054282e-13 1800 0.9431426 4.5158 -3217.6225 65736.674 1.1942357 3146.7139 3191.6024 3314.5511 116.64347 431.30865 222.35278 -65286.98 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -1.3600232e-12 1.9466651e-12 -1.2073953e-12 1889 0.10374036 0.99270892 -3204.1782 65736.674 1.1942357 3133.3998 3178.8677 3300.2672 124.15938 430.28057 225.145 -65287.877 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 4.6823656e-14 -8.6497476e-13 6.7679196e-13 Loop time of 51.1572 on 8 procs for 1889 steps with 6249 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 = 46150.7167188813 -65287.8722824249 -65287.87654672 Force two-norm initial, final = 14745.138 0.99270892 Force max component initial, final = 3451.1676 0.10374036 Final line search alpha, max atom move = 0.0010828993 0.00011234036 Iterations, force evaluations = 1889 3811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.898 | 39.833 | 43.215 | 38.4 | 77.86 Bond | 0.12554 | 0.13115 | 0.13747 | 1.1 | 0.26 Kspace | 6.0178 | 9.4097 | 13.357 | 79.1 | 18.39 Neigh | 0.76978 | 0.77073 | 0.77166 | 0.1 | 1.51 Comm | 0.79048 | 0.8 | 0.80866 | 0.9 | 1.56 Output | 0.0037768 | 0.0038179 | 0.0040574 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2092 | | | 0.41 Nlocal: 781.125 ave 800 max 759 min Histogram: 1 0 1 0 2 1 0 1 1 1 Nghost: 9863.62 ave 9906 max 9824 min Histogram: 2 1 0 0 0 1 1 2 0 1 Neighs: 426548 ave 456422 max 391793 min Histogram: 2 1 0 0 1 0 1 0 1 2 Total # of neighbors = 3412385 Ave neighs/atom = 546.06897 Ave special neighs/atom = 1.8655785 Neighbor list builds = 62 Dangerous builds = 8 undump sci log 2.3_Velocities.out