#------------------------------------------------------------------------------- # 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) = 0.29701154 grid = 27 27 80 stencil order = 5 estimated absolute RMS force accuracy = 0.0036028167 estimated relative force accuracy = 1.0849775e-05 using double precision KISS FFT 3d grid and FFT values/proc = 6800 2187 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 23 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) = 8.56 | 9.858 | 10.78 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 2634.2135 8453.2222 -32757.172 119078.03 0.50244692 31266.324 30903.032 36102.159 -742.1011 622.3116 -139.48589 -5027.1522 30 30 132.30893 1.5707963 1.5707963 1.5707963 2.2737368e-13 -6.3238303e-13 -5.4569682e-12 100 24.496893 121.70976 -3129.7643 119078.03 0.50244692 3298.1046 3445.0303 2646.158 34.790106 -97.523304 133.47827 -27415.424 30 30 132.30893 1.5707963 1.5707963 1.5707963 7.8159701e-14 -9.2725827e-13 -1.1901591e-13 200 17.297208 71.20883 -2849.3052 119078.03 0.50244692 3065.4675 3223.4694 2258.9787 86.344886 -53.549105 70.938802 -27952.193 30 30 132.30893 1.5707963 1.5707963 1.5707963 1.3020696e-12 6.0307315e-13 2.9665159e-13 300 8.2967536 35.421105 -2544.0181 119078.03 0.50244692 2822.3152 2975.0222 1834.717 56.661402 -24.948215 45.527006 -28165.736 30 30 132.30893 1.5707963 1.5707963 1.5707963 -9.8054898e-13 -1.389111e-12 -1.4344081e-13 400 5.1180588 22.62724 -2297.0948 119078.03 0.50244692 2605.0377 2814.7827 1471.4639 16.723432 -56.039084 29.786011 -28271.463 30 30 132.30893 1.5707963 1.5707963 1.5707963 1.4210855e-13 -1.109085e-12 -1.5725199e-12 500 4.5236955 27.670559 -2046.113 119078.03 0.50244692 2424.6527 2596.4021 1117.2843 21.042308 -20.886683 41.807911 -28338.359 30 30 132.30893 1.5707963 1.5707963 1.5707963 4.1922021e-13 -9.5035091e-14 -3.494427e-13 600 1.460946 12.579477 -1895.6549 119078.03 0.50244692 2346.8589 2433.628 906.47778 24.629487 -16.92321 76.278884 -28400.193 30 30 132.30893 1.5707963 1.5707963 1.5707963 2.0392577e-12 -7.6116891e-13 -6.4570571e-13 700 1.4566177 13.914852 -1698.4154 119078.03 0.50244692 2185.9512 2262.7792 646.51566 44.17769 -15.583697 67.280577 -28425.895 30 30 132.30893 1.5707963 1.5707963 1.5707963 -1.2034818e-13 6.7479355e-13 7.3230311e-13 800 1.2313197 8.4077754 -1600.6421 119078.03 0.50244692 2108.2465 2179.6122 514.0676 42.139607 45.126054 90.415273 -28451.481 30 30 132.30893 1.5707963 1.5707963 1.5707963 8.149037e-13 -2.3612778e-12 2.553513e-13 900 2.5206097 9.9547563 -1512.4348 119078.03 0.50244692 2065.2347 2072.4329 399.63678 23.04165 25.81725 91.278331 -28467.016 30 30 132.30893 1.5707963 1.5707963 1.5707963 -1.7228441e-12 -2.0894397e-12 1.244671e-12 1000 3.9784577 11.986589 -1468.9192 119078.03 0.50244692 2031.0064 2037.9772 337.77423 24.366904 27.409305 86.455323 -28474.056 30 30 132.30893 1.5707963 1.5707963 1.5707963 1.4965806e-13 -9.8193675e-13 -1.4013235e-12 Loop time of 11.8067 on 32 procs for 1000 steps with 6000 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5027.15215172894 -28473.905839528 -28474.0561285411 Force two-norm initial, final = 8453.2222 11.986589 Force max component initial, final = 2634.2135 3.9784577 Final line search alpha, max atom move = 0.001539767 0.006125898 Iterations, force evaluations = 1000 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00071691 | 3.4865 | 8.3795 | 190.0 | 29.53 Bond | 0.0012012 | 0.019707 | 0.040382 | 12.6 | 0.17 Kspace | 2.7634 | 7.7467 | 11.388 | 130.4 | 65.61 Neigh | 0.12618 | 0.12938 | 0.13652 | 1.2 | 1.10 Comm | 0.0052638 | 0.2493 | 0.41146 | 32.5 | 2.11 Output | 0.0042426 | 0.0042562 | 0.0043911 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1709 | | | 1.45 Nlocal: 187.5 ave 421 max 0 min Histogram: 16 0 0 0 0 0 0 4 3 9 Nghost: 2970.78 ave 6355 max 0 min Histogram: 8 0 8 0 0 4 4 0 0 8 Neighs: 68491.7 ave 171310 max 0 min Histogram: 16 0 0 0 0 0 7 1 1 7 Total # of neighbors = 2191734 Ave neighs/atom = 365.289 Ave special neighs/atom = 2 Neighbor list builds = 30 Dangerous builds = 0 undump sci log 2.3_Velocities.out