#------------------------------------------------------------------------------- # 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) = 0.32734069 grid = 45 45 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0029667961 estimated relative force accuracy = 8.9344182e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9396 4050 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 8 8 8 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) = 12.88 | 13.03 | 13.5 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 3650.727 24507.513 126749.67 92859.489 1.3074058 -131739.7 -120834.21 -127675.12 5772.321 -415.35448 -9991.4978 88908.323 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -3.6379788e-12 -4.888534e-12 -7.730705e-12 37 1966.1193 3201.6895 10241.899 92859.489 1.3074058 -11375.014 -9422.943 -9927.7393 -584.90763 424.37713 -615.42161 -143390.14 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 1.3073986e-12 2.245315e-12 5.968559e-13 Loop time of 0.830399 on 32 procs for 37 steps with 9101 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 88908.3227864698 -143249.452403884 -143390.137378023 Force two-norm initial, final = 24507.513 3201.6895 Force max component initial, final = 3650.727 1966.1193 Final line search alpha, max atom move = 1.8846514e-05 0.037054493 Iterations, force evaluations = 37 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27559 | 0.35668 | 0.425 | 5.2 | 42.95 Bond | 0.0019353 | 0.0022793 | 0.0026451 | 0.3 | 0.27 Kspace | 0.29369 | 0.36228 | 0.44342 | 5.2 | 43.63 Neigh | 0.039538 | 0.039666 | 0.039733 | 0.0 | 4.78 Comm | 0.059563 | 0.060599 | 0.061253 | 0.1 | 7.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008899 | | | 1.07 Nlocal: 284.406 ave 316 max 242 min Histogram: 2 0 2 2 5 4 7 5 4 1 Nghost: 4988.44 ave 5064 max 4876 min Histogram: 1 1 1 3 4 2 8 6 3 3 Neighs: 88756.2 ave 104700 max 68328 min Histogram: 1 1 1 3 4 6 10 2 2 2 Total # of neighbors = 2840198 Ave neighs/atom = 312.07538 Ave special neighs/atom = 1.8929788 Neighbor list builds = 12 Dangerous builds = 3 undump sci log 2.3_Velocities.out