#------------------------------------------------------------------------------- # 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 | 13.02 | 13.46 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 3551.9177 25322.591 133647.41 92859.489 1.3074058 -133208.15 -130908.83 -136825.25 -675.10138 -239.44181 2902.9361 87513.44 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 1.8189894e-12 1.0686563e-11 2.2055247e-11 36 2332.4259 4326.7565 11714.11 92859.489 1.3074058 -13164.782 -10109.448 -11868.101 218.33087 -778.56467 -126.32417 -138917.87 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 1.0231815e-12 -1.1368684e-13 3.9790393e-12 Loop time of 0.815676 on 32 procs for 36 steps with 9101 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 87513.4399500169 -138693.132088088 -138917.865902356 Force two-norm initial, final = 25322.591 4326.7565 Force max component initial, final = 3551.9177 2332.4259 Final line search alpha, max atom move = 9.379928e-06 0.021877987 Iterations, force evaluations = 36 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2806 | 0.3478 | 0.3914 | 4.9 | 42.64 Bond | 0.0019433 | 0.0022237 | 0.0025239 | 0.3 | 0.27 Kspace | 0.29955 | 0.34314 | 0.41044 | 4.9 | 42.07 Neigh | 0.052162 | 0.05237 | 0.052566 | 0.0 | 6.42 Comm | 0.059755 | 0.061046 | 0.061692 | 0.2 | 7.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009098 | | | 1.12 Nlocal: 284.406 ave 303 max 259 min Histogram: 3 1 2 4 0 4 3 8 5 2 Nghost: 4979.28 ave 5095 max 4900 min Histogram: 4 2 3 7 7 3 3 1 0 2 Neighs: 88765.1 ave 98983 max 72325 min Histogram: 2 1 0 4 4 4 3 4 6 4 Total # of neighbors = 2840484 Ave neighs/atom = 312.1068 Ave special neighs/atom = 1.8929788 Neighbor list builds = 16 Dangerous builds = 4 undump sci log 2.3_Velocities.out