#------------------------------------------------------------------------------- # 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) = 0.25041361 grid = 30 30 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0033117663 estimated relative force accuracy = 9.9732859e-06 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 | 12.63 | 14.06 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 93.928698 2618.6798 12541.888 139839.06 0.6135188 -12685.449 -12907.036 -12033.178 271.72291 -289.82815 -119.3556 -98155.616 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 8.5265128e-13 -1.712408e-12 1.7763568e-12 100 27.963987 111.06595 -3149.0874 139839.06 0.6135188 3410.5283 3566.3299 2470.4041 -3.9588528 -36.841624 -142.60291 -106397.79 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 1.209699e-12 3.126388e-13 -2.5082159e-12 200 10.021435 53.821232 -2374.1419 139839.06 0.6135188 2836.1438 2938.5221 1347.7598 -63.984962 -28.585884 -157.05399 -106799.19 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 8.5353946e-13 -1.3518076e-12 -1.0196288e-12 300 14.480005 40.801618 -1853.0054 139839.06 0.6135188 2412.898 2514.8062 631.31201 -73.770282 -47.442514 -186.2767 -106937.22 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 -7.2475359e-13 2.2293278e-12 -7.0876638e-13 400 12.414032 32.905847 -1610.7446 139839.06 0.6135188 2234.3987 2288.2469 309.58818 -90.700544 -36.605424 -231.09654 -107033.88 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 -1.0791368e-12 -4.091838e-12 -8.9350749e-13 500 5.8141944 23.317601 -1520.4782 139839.06 0.6135188 2152.5781 2240.3678 168.48865 -67.780032 -26.366406 -271.4428 -107074.82 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 -1.0926815e-12 1.9184654e-13 -2.1662672e-12 600 2.4252099 13.715804 -1459.4653 139839.06 0.6135188 2057.7623 2251.1594 69.47405 -36.52573 -31.828981 -275.9445 -107102.42 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 1.9722002e-12 1.3167245e-12 1.9141355e-12 700 2.4915741 12.087191 -1479.8179 139839.06 0.6135188 2064.652 2262.0106 112.79112 -23.813804 -16.224081 -269.3774 -107111.23 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 2.1613822e-12 1.6133761e-12 -9.0127905e-13 800 2.528195 11.214214 -1456.6795 139839.06 0.6135188 2034.1512 2221.4095 114.47789 -12.045566 9.9820049 -258.42687 -107120.69 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 -6.436518e-13 2.0570212e-12 2.215117e-12 900 2.0103864 9.8198225 -1434.697 139839.06 0.6135188 2011.9359 2190.8936 101.26159 -8.5359757 -1.1420795 -272.42759 -107126.45 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 -2.3714364e-13 -5.2025051e-13 2.4868996e-12 1000 0.48256755 2.878601 -1418.8796 139839.06 0.6135188 2004.3194 2178.3848 73.934734 -6.6771715 3.5896831 -264.01375 -107131.08 40.632406 40.632406 84.7 1.5707963 1.5707963 1.5707963 2.9143354e-13 -9.3258734e-13 -4.8372417e-13 Loop time of 16.4971 on 32 procs for 1000 steps with 6563 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 = -98155.6160723065 -107131.07609701 -107131.08486917 Force two-norm initial, final = 2618.6798 2.878601 Force max component initial, final = 93.928698 0.48256755 Final line search alpha, max atom move = 0.002052261 0.00099035455 Iterations, force evaluations = 1000 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00098056 | 4.8922 | 12.404 | 226.2 | 29.65 Bond | 0.0012486 | 0.019216 | 0.041733 | 11.2 | 0.12 Kspace | 3.1455 | 10.705 | 15.73 | 154.4 | 64.89 Neigh | 0.31012 | 0.31248 | 0.31594 | 0.3 | 1.89 Comm | 0.10828 | 0.37204 | 0.51867 | 23.2 | 2.26 Output | 0.0064255 | 0.0064338 | 0.006593 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1893 | | | 1.15 Nlocal: 205.094 ave 454 max 0 min Histogram: 12 4 0 0 0 4 0 0 0 12 Nghost: 4025.59 ave 8165 max 4 min Histogram: 4 4 4 0 4 4 4 0 4 4 Neighs: 101310 ave 271500 max 0 min Histogram: 16 0 0 0 0 4 4 0 3 5 Total # of neighbors = 3241923 Ave neighs/atom = 493.96968 Ave special neighs/atom = 1.9037026 Neighbor list builds = 28 Dangerous builds = 0 undump sci log 2.3_Velocities.out