#------------------------------------------------------------------------------- # 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 = 0.0108 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25031202 grid = 30 30 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0033302856 estimated relative force accuracy = 1.0029056e-05 using double precision KISS FFT 3d grid and FFT values/proc = 6292 1800 generated 0 of 36 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) = 11.19 | 12.61 | 14.07 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 86.53539 2621.8146 12123.014 140334.36 0.61135344 -12678.694 -11987.27 -11703.078 69.679755 192.95049 -4.3401469 -97588.097 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 1.080025e-12 -3.1832315e-12 3.2400749e-12 100 28.692183 112.54572 -3469.511 140334.36 0.61135344 3864.6283 3825.5209 2718.384 70.464488 -15.029173 53.730132 -106124.96 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 1.389111e-12 -2.419398e-12 2.6076918e-12 200 18.27246 67.385242 -2545.0841 140334.36 0.61135344 3161.7732 2955.1001 1518.379 42.556791 -11.818999 81.368926 -106580.03 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 -3.340217e-12 -8.8329344e-13 1.3962165e-12 300 17.967519 44.052914 -1887.292 140334.36 0.61135344 2601.851 2469.654 590.37103 41.196646 3.4396759 42.770751 -106800.64 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 1.7654767e-12 -5.2402527e-14 -2.4744651e-12 400 7.0459599 25.888746 -1700.5297 140334.36 0.61135344 2407.6325 2357.2263 336.73028 5.3730801 -1.11243 17.023327 -106872.75 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 4.7783999e-13 -2.2915003e-13 1.4392931e-12 500 4.1282236 21.61324 -1581.8663 140334.36 0.61135344 2320.6699 2251.6869 173.2421 -39.712138 21.956963 -11.701521 -106910.87 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 9.9209529e-13 -3.7836401e-13 -2.264855e-14 600 3.6438886 17.37647 -1509.4779 140334.36 0.61135344 2251.7288 2205.6883 71.016595 -43.576337 19.763787 -29.638706 -106939.7 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 -6.4948047e-13 3.7617687e-12 9.9831254e-13 700 2.198534 13.218487 -1517.996 140334.36 0.61135344 2261.8884 2214.9893 77.110171 -34.005139 7.6180255 -26.441417 -106962.71 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 3.4634517e-12 7.5672801e-13 3.2225334e-12 800 1.336884 7.8660422 -1514.3677 140334.36 0.61135344 2243.9154 2202.8613 96.326355 -26.506434 -3.4217914 -45.198946 -106976.56 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 -2.4247271e-13 6.5641936e-13 3.2623904e-13 900 2.4307086 12.292464 -1513.9891 140334.36 0.61135344 2229.0671 2222.1389 90.761467 -19.96923 4.4796302 -39.182176 -106982.33 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 -2.5992541e-12 -3.5238479e-13 -1.41398e-12 1000 0.62730678 5.2035021 -1505.4526 140334.36 0.61135344 2221.3613 2222.8817 72.114846 -8.6348175 -4.8260279 -36.278609 -106987.75 40.632406 40.632406 85 1.5707963 1.5707963 1.5707963 1.49325e-13 -1.5226154e-12 1.2319035e-12 Loop time of 17.1184 on 32 procs for 1000 steps with 6563 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -97588.0968511212 -106987.721779076 -106987.750794025 Force two-norm initial, final = 2621.8146 5.2035021 Force max component initial, final = 86.53539 0.62730678 Final line search alpha, max atom move = 0.0017809136 0.0011171792 Iterations, force evaluations = 1000 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00094346 | 4.959 | 12.662 | 230.3 | 28.97 Bond | 0.0016523 | 0.019606 | 0.040437 | 11.2 | 0.11 Kspace | 3.4738 | 11.235 | 16.331 | 154.5 | 65.63 Neigh | 0.30191 | 0.30426 | 0.3076 | 0.3 | 1.78 Comm | 0.10845 | 0.38457 | 0.53922 | 23.9 | 2.25 Output | 0.0071489 | 0.0071606 | 0.0073359 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2089 | | | 1.22 Nlocal: 205.094 ave 447 max 0 min Histogram: 12 4 0 0 0 4 0 0 0 12 Nghost: 4024.84 ave 8268 max 10 min Histogram: 4 4 4 0 4 4 4 0 4 4 Neighs: 101952 ave 270424 max 0 min Histogram: 16 0 0 0 4 0 4 0 3 5 Total # of neighbors = 3262448 Ave neighs/atom = 497.09706 Ave special neighs/atom = 1.9037026 Neighbor list builds = 28 Dangerous builds = 0 undump sci log 2.3_Velocities.out