#------------------------------------------------------------------------------- # 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 1000 2.2.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) = 0.21402839 grid = 20 20 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0025757468 estimated relative force accuracy = 7.7567851e-06 using double precision KISS FFT 3d grid and FFT values/proc = 3757 800 generated 0 of 1 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 = 16 ghost atom cutoff = 16 binsize = 8, bins = 4 4 17 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) = 8.366 | 10.21 | 11.69 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 0 886.32619 5355.6263 -36941.641 121004.85 0.49444624 36553.793 37544.448 36726.681 596.2476 -500.36267 195.45036 -7413.4178 30 30 134.44983 1.5707963 1.5707963 1.5707963 -3.4106051e-13 9.094947e-13 2.7853275e-12 100 11.028565 103.33497 -3477.6222 121004.85 0.49444624 3641.1699 3583.5821 3208.1145 55.851705 -60.62115 129.49799 -27437.956 30 30 134.44983 1.5707963 1.5707963 1.5707963 -3.778311e-12 -7.1054274e-14 -1.5276669e-13 200 22.887537 63.322419 -2986.5038 121004.85 0.49444624 3267.2155 3209.3397 2482.9561 84.207863 -28.411959 106.40474 -27991.45 30 30 134.44983 1.5707963 1.5707963 1.5707963 -7.5406348e-13 -7.9936058e-13 8.5709218e-13 300 7.5802503 40.943197 -2645.8081 121004.85 0.49444624 2991.7226 2955.1043 1990.5973 52.02138 -27.740338 107.18932 -28206.775 30 30 134.44983 1.5707963 1.5707963 1.5707963 -5.8797411e-13 -3.0819791e-13 5.5244698e-13 400 8.0121075 28.840785 -2290.4017 121004.85 0.49444624 2706.0259 2701.9926 1463.1867 4.162386 -3.5288701 161.7522 -28326.472 30 30 134.44983 1.5707963 1.5707963 1.5707963 -2.5321967e-12 -5.4711791e-13 -1.5543122e-12 500 8.9298854 34.663226 -1985.4255 121004.85 0.49444624 2447.8247 2455.4837 1052.9679 28.532802 2.0887793 152.67612 -28403.8 30 30 134.44983 1.5707963 1.5707963 1.5707963 -4.0034642e-13 1.1279866e-12 3.4185987e-12 600 4.0647902 17.443129 -1847.3151 121004.85 0.49444624 2331.7379 2341.6213 868.58606 6.2070846 1.0597627 114.61883 -28457.818 30 30 134.44983 1.5707963 1.5707963 1.5707963 -1.0826895e-12 1.7985613e-13 -3.7481129e-13 700 1.9371396 17.263775 -1722.2985 121004.85 0.49444624 2222.2005 2238.5873 706.10751 -9.5780903 -6.8387696 84.725916 -28487.927 30 30 134.44983 1.5707963 1.5707963 1.5707963 6.17284e-14 -1.5152324e-12 7.3141493e-13 800 8.12937 32.557695 -1536.589 121004.85 0.49444624 2066.8509 2091.9502 450.96588 -5.1622212 4.9486024 80.418358 -28516.006 30 30 134.44983 1.5707963 1.5707963 1.5707963 1.4797052e-12 1.1763923e-12 9.8809849e-13 900 2.7130748 11.642017 -1487.9953 121004.85 0.49444624 2033.7868 2059.0292 371.16993 -9.3013726 7.3812761 88.284704 -28536.896 30 30 134.44983 1.5707963 1.5707963 1.5707963 -5.8086869e-13 -8.3066887e-13 -2.1964652e-12 1000 2.5296278 8.2737382 -1461.8627 121004.85 0.49444624 2022.4606 2043.9637 319.16389 -8.5541298 13.06211 98.129282 -28555.092 30 30 134.44983 1.5707963 1.5707963 1.5707963 3.2497338e-12 -3.3884007e-13 1.7774671e-13 Loop time of 22.5272 on 32 procs for 1000 steps with 6000 atoms 98.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7413.41784131106 -28555.003100411 -28555.0921059824 Force two-norm initial, final = 5355.6263 8.2737382 Force max component initial, final = 886.32619 2.5296278 Final line search alpha, max atom move = 0.0033992845 0.0085989245 Iterations, force evaluations = 1000 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00063114 | 8.2754 | 19.705 | 296.1 | 36.73 Bond | 0.00096788 | 0.019661 | 0.042308 | 13.1 | 0.09 Kspace | 1.8401 | 13.387 | 21.881 | 235.6 | 59.43 Neigh | 0.27968 | 0.28434 | 0.29457 | 1.0 | 1.26 Comm | 0.0081538 | 0.33271 | 0.53028 | 35.5 | 1.48 Output | 0.00715 | 0.0071601 | 0.0073068 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2206 | | | 0.98 Nlocal: 187.5 ave 428 max 0 min Histogram: 16 0 0 0 0 0 0 3 5 8 Nghost: 5179.25 ave 10973 max 0 min Histogram: 8 0 4 4 0 0 8 0 0 8 Neighs: 157420 ave 397857 max 0 min Histogram: 16 0 0 0 2 2 0 4 1 7 Total # of neighbors = 5037434 Ave neighs/atom = 839.57233 Ave special neighs/atom = 2 Neighbor list builds = 28 Dangerous builds = 0 undump sci log 2.3_Velocities.out