#------------------------------------------------------------------------------- # 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 = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 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 = 5 5 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) = 14.17 | 14.27 | 14.43 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 8633.7854 34277.804 133636.61 93962.523 1.2789064 -130111.47 -145151.58 -125646.78 -6115.8812 3600.0191 3394.2622 102827.45 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 2.3533175e-11 5.2068572e-11 -3.3651304e-11 39 30488.58 44181.017 8285.4096 93962.523 1.2789064 -7924.6995 -9071.4346 -7860.0947 -176.92532 -1315.2571 -30.831315 -121088.26 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 1.8189894e-12 -1.0132339e-11 4.3982595e-12 Loop time of 1.96968 on 16 procs for 39 steps with 9188 atoms 98.9% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 102827.452196892 -119907.385485615 -121088.263473921 Force two-norm initial, final = 34277.804 44181.017 Force max component initial, final = 8633.7854 30488.58 Final line search alpha, max atom move = 1.2493374e-05 0.38090524 Iterations, force evaluations = 39 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.2996 | 1.4447 | 7.0 | 65.98 Bond | 0.0039911 | 0.0046622 | 0.0052885 | 0.5 | 0.24 Kspace | 0.26609 | 0.41451 | 0.5567 | 12.7 | 21.04 Neigh | 0.17414 | 0.17432 | 0.17444 | 0.0 | 8.85 Comm | 0.061354 | 0.064095 | 0.067515 | 0.8 | 3.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01249 | | | 0.63 Nlocal: 574.25 ave 608 max 535 min Histogram: 1 0 2 2 1 4 1 3 1 1 Nghost: 9092.56 ave 9194 max 8992 min Histogram: 2 2 1 3 2 0 0 0 3 3 Neighs: 322840 ave 345491 max 292389 min Histogram: 1 1 3 0 0 3 2 3 1 2 Total # of neighbors = 5165441 Ave neighs/atom = 562.19428 Ave special neighs/atom = 1.9037875 Neighbor list builds = 21 Dangerous builds = 5 undump sci log 2.3_Velocities.out