#------------------------------------------------------------------------------- # 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 = 0.024 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25869231 grid = 36 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0028157339 estimated relative force accuracy = 8.4794989e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5760 1944 generated 0 of 28 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 5 9 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) = 13.11 | 13.19 | 13.38 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 3031.8023 23389.819 132339.04 91446.309 1.3291045 -120225.69 -138742.62 -138048.8 -4436.5043 3352.7739 12399.254 88530.453 45.402 32.1502 62.648044 1.5707963 1.5707963 1.5707963 -2.8194336e-11 1.3415047e-11 5.0022209e-12 30 11140.364 15952.762 15795.764 91446.309 1.3291045 -14679.918 -15833.285 -16874.088 53.422807 -221.53399 1155.4638 -143553.12 45.402 32.1502 62.648044 1.5707963 1.5707963 1.5707963 3.524292e-12 1.1908696e-11 3.9790393e-12 Loop time of 1.52192 on 32 procs for 30 steps with 8938 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 88530.4534748127 -142893.764816443 -143553.115203154 Force two-norm initial, final = 23389.819 15952.762 Force max component initial, final = 3031.8023 11140.364 Final line search alpha, max atom move = 1.0589983e-05 0.11797626 Iterations, force evaluations = 30 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78203 | 0.89913 | 1.0441 | 7.4 | 59.08 Bond | 0.0028167 | 0.0032961 | 0.003871 | 0.5 | 0.22 Kspace | 0.27208 | 0.4175 | 0.53362 | 10.9 | 27.43 Neigh | 0.078298 | 0.07886 | 0.079299 | 0.1 | 5.18 Comm | 0.10815 | 0.11114 | 0.11351 | 0.4 | 7.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01198 | | | 0.79 Nlocal: 279.312 ave 314 max 255 min Histogram: 5 4 1 9 2 2 2 3 3 1 Nghost: 7110.69 ave 7260 max 7001 min Histogram: 3 5 3 7 2 3 3 3 2 1 Neighs: 156830 ave 183622 max 137321 min Histogram: 2 5 5 5 5 1 2 5 0 2 Total # of neighbors = 5018571 Ave neighs/atom = 561.48702 Ave special neighs/atom = 1.8722309 Neighbor list builds = 16 Dangerous builds = 3 undump sci log 2.3_Velocities.out