#------------------------------------------------------------------------------- # 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 ... WARNING: System is not charge neutral, net charge = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25063947 grid = 30 30 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0035059078 estimated relative force accuracy = 1.0557937e-05 using double precision KISS FFT 3d grid and FFT values/proc = 6292 1800 generated 0 of 28 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 13 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) = 11.2 | 12.63 | 14.04 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 88.436239 2751.6837 13082.293 137757.66 0.6306022 -13699.68 -12894.118 -12653.083 -144.95459 -37.568764 297.85187 -122396.85 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 7.1054274e-13 2.8421709e-12 -9.876544e-13 100 25.138781 93.424848 -3101.4696 137757.66 0.6306022 3303.1974 3495.488 2505.7234 121.59182 55.400643 57.778851 -131102.17 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 1.0764722e-12 9.5745634e-13 5.8975047e-13 200 17.971493 59.941974 -2403.7589 137757.66 0.6306022 2817.1643 3014.5666 1379.5458 67.894406 35.681113 78.810301 -131502.82 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 4.5830006e-13 -8.3222318e-13 7.8870244e-13 300 16.057597 44.40907 -1883.136 137757.66 0.6306022 2425.87 2618.6697 604.86818 47.943796 -71.553198 39.502346 -131679.1 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 -4.2881254e-12 9.8232533e-13 2.8332892e-13 400 5.3727815 30.095195 -1609.7098 137757.66 0.6306022 2254.7558 2340.3967 233.97705 22.936218 -69.085124 84.209345 -131785.88 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 1.5552004e-12 -9.1171515e-13 1.6813217e-12 500 1.8308798 15.382025 -1520.9111 137757.66 0.6306022 2141.6287 2262.99 158.11463 2.949257 0.72028978 90.644042 -131815.89 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 -1.0960122e-12 1.3820056e-12 -2.3678837e-12 600 3.0382516 18.136656 -1519.6002 137757.66 0.6306022 2162.5552 2283.4295 112.81585 12.082378 39.697609 51.887126 -131841.25 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 -2.3026026e-12 2.6223468e-13 1.8587354e-12 700 1.2192447 5.6275674 -1535.4972 137757.66 0.6306022 2181.8502 2296.1905 128.451 14.173227 29.3473 42.593249 -131854.16 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 -2.9332092e-13 -6.6213701e-13 2.2016833e-12 800 0.76399229 6.5983641 -1537.6191 137757.66 0.6306022 2185.8588 2294.1029 132.89569 4.4939943 -1.5216735 40.847436 -131859.47 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 -7.9158902e-13 -4.4309001e-13 1.1112222e-12 900 1.7333763 8.4431765 -1536.2925 137757.66 0.6306022 2187.9476 2283.1766 137.75341 11.693902 -19.429149 29.809563 -131862.98 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 -6.545875e-13 1.4915291e-12 5.102585e-13 1000 0.3087133 2.1433746 -1528.4281 137757.66 0.6306022 2189.8204 2270.965 124.49905 11.571194 -11.506536 26.756135 -131864.43 40.281352 40.281352 84.9 1.5707963 1.5707963 1.5707963 1.4239443e-12 -2.5566216e-12 5.1608717e-13 Loop time of 15.2801 on 32 procs for 1000 steps with 6387 atoms 98.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -122396.853042585 -131864.424488517 -131864.432346451 Force two-norm initial, final = 2751.6837 2.1433746 Force max component initial, final = 88.436239 0.3087133 Final line search alpha, max atom move = 0.0014432843 0.00044556107 Iterations, force evaluations = 1000 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00086792 | 4.788 | 12.173 | 224.2 | 31.33 Bond | 0.0011488 | 0.01893 | 0.039424 | 11.0 | 0.12 Kspace | 2.2178 | 9.6539 | 14.559 | 159.4 | 63.18 Neigh | 0.2755 | 0.27765 | 0.28058 | 0.3 | 1.82 Comm | 0.11783 | 0.35799 | 0.4928 | 22.0 | 2.34 Output | 0.0062485 | 0.0062563 | 0.0064075 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1774 | | | 1.16 Nlocal: 199.594 ave 448 max 0 min Histogram: 14 2 0 0 0 1 3 0 2 10 Nghost: 3940.5 ave 7903 max 20 min Histogram: 4 4 0 4 4 4 4 0 4 4 Neighs: 97525.2 ave 258338 max 0 min Histogram: 16 0 0 0 0 4 4 0 4 4 Total # of neighbors = 3120806 Ave neighs/atom = 488.61844 Ave special neighs/atom = 1.8738062 Neighbor list builds = 27 Dangerous builds = 0 undump sci log 2.3_Velocities.out