#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.24992822 grid = 32 32 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035847612 estimated relative force accuracy = 1.0795402e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7406 2048 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 = 7 7 14 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) = 11.3 | 12.95 | 14.64 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 0 102.1621 3211.0287 12943.401 194808.45 0.62320209 -12889.641 -12950.573 -12989.988 9.2354735 -200.12205 -62.404433 -157213.16 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 -1.6484591e-12 7.6738615e-13 2.2737368e-13 100 38.167567 123.42103 -3433.1434 194808.45 0.62320209 3842.8545 3713.6267 2742.9491 -45.282561 89.921216 127.76158 -169409.46 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 -3.0091485e-12 1.4779289e-12 -3.623768e-12 200 30.413338 73.361233 -2677.5658 194808.45 0.62320209 3226.4466 3139.5599 1666.6909 -9.2237479 63.731683 146.62731 -169936.73 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 1.1333157e-12 -2.5224267e-13 -1.1652901e-12 300 10.052656 40.919896 -2138.5271 194808.45 0.62320209 2779.5325 2727.7603 908.28858 46.413329 90.432587 100.28011 -170152.34 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 2.7715608e-12 2.1342927e-12 2.8173019e-12 400 9.8141988 39.008958 -1730.8222 194808.45 0.62320209 2453.7984 2350.3348 388.33352 36.052666 70.615879 102.49449 -170270.38 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 2.2470914e-12 1.8984814e-12 -2.7222669e-12 500 6.6496006 29.842428 -1576.7767 194808.45 0.62320209 2307.5374 2194.6964 228.09636 31.930861 20.636401 89.596944 -170352.03 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 1.9406698e-13 1.4330759e-12 -1.0871304e-12 600 3.1676493 17.360734 -1514.5561 194808.45 0.62320209 2280.6789 2127.2601 135.72946 15.84619 23.375348 79.560231 -170406.25 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 -3.7561065e-12 -4.0345505e-13 -1.498579e-12 700 3.9929997 17.074977 -1490.5629 194808.45 0.62320209 2266.5965 2105.6375 99.454604 -19.727847 16.014776 89.776501 -170431.42 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 -2.2488678e-12 1.4127588e-12 7.407408e-13 800 2.1362509 11.880485 -1450.2474 194808.45 0.62320209 2188.049 2066.2312 96.46207 -13.308603 16.10983 84.562002 -170446.86 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 4.2232884e-13 1.3228307e-12 2.1915803e-12 900 1.681546 9.9223184 -1448.2514 194808.45 0.62320209 2174.7339 2078.0696 91.950709 1.4344194 18.095959 94.705808 -170454.39 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 4.0556447e-13 6.8123285e-13 1.030398e-12 1000 3.4952318 17.454989 -1429.6481 194808.45 0.62320209 2147.812 2050.147 90.985317 21.002379 1.2536507 96.410714 -170472.39 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 -9.4213526e-13 7.5828233e-13 -4.0856207e-13 Loop time of 20.3759 on 32 procs for 1000 steps with 9101 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 = -157213.164060943 -170472.141031814 -170472.394750631 Force two-norm initial, final = 3211.0287 17.454989 Force max component initial, final = 102.1621 3.4952318 Final line search alpha, max atom move = 0.0017022408 0.0059497263 Iterations, force evaluations = 1000 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00090282 | 6.4535 | 15.443 | 251.0 | 31.67 Bond | 0.0011386 | 0.024831 | 0.054984 | 13.1 | 0.12 Kspace | 3.7838 | 12.861 | 19.534 | 179.7 | 63.12 Neigh | 0.45322 | 0.45613 | 0.46104 | 0.3 | 2.24 Comm | 0.019463 | 0.36054 | 0.51281 | 26.9 | 1.77 Output | 0.0083502 | 0.0083611 | 0.0085049 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2118 | | | 1.04 Nlocal: 284.406 ave 617 max 0 min Histogram: 12 0 1 4 3 0 0 0 0 12 Nghost: 4527.47 ave 9567 max 0 min Histogram: 4 8 0 0 8 0 0 8 0 4 Neighs: 142548 ave 362101 max 0 min Histogram: 15 1 0 1 3 0 0 4 1 7 Total # of neighbors = 4561552 Ave neighs/atom = 501.21437 Ave special neighs/atom = 1.8929788 Neighbor list builds = 33 Dangerous builds = 0 undump sci log 2.3_Velocities.out