#------------------------------------------------------------------------------- # 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 = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32729257 grid = 40 40 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0030709373 estimated relative force accuracy = 9.2480364e-06 using double precision KISS FFT 3d grid and FFT values/proc = 7803 3200 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 = 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) = 12.67 | 12.78 | 12.98 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 3511.4451 23467.14 156097.01 65360.011 1.3291045 -159396.12 -169009.67 -139885.23 -4300.3451 -7893.3568 -2232.2105 73997.515 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -6.3664629e-12 6.1390892e-12 -2.3874236e-12 31 4538.6621 8016.6002 9621.0278 65360.011 1.3291045 -10450.609 -9933.0925 -8479.3818 -1597.1476 -320.85209 310.7422 -110085 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -4.8316906e-13 -6.1106675e-13 6.1106675e-12 Loop time of 0.860419 on 32 procs for 31 steps with 6387 atoms 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 73997.5151032393 -109685.745874959 -110084.996429126 Force two-norm initial, final = 23467.14 8016.6002 Force max component initial, final = 3511.4451 4538.6621 Final line search alpha, max atom move = 3.1838958e-05 0.14450627 Iterations, force evaluations = 31 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32106 | 0.37988 | 0.42802 | 4.0 | 44.15 Bond | 0.0021215 | 0.0023865 | 0.0028313 | 0.4 | 0.28 Kspace | 0.32132 | 0.37064 | 0.42919 | 4.1 | 43.08 Neigh | 0.03043 | 0.030762 | 0.031114 | 0.1 | 3.58 Comm | 0.06616 | 0.067482 | 0.068749 | 0.2 | 7.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009268 | | | 1.08 Nlocal: 199.594 ave 229 max 179 min Histogram: 3 1 3 9 6 4 3 1 1 1 Nghost: 4421.16 ave 4460 max 4398 min Histogram: 7 3 3 4 6 3 3 1 0 2 Neighs: 62091.2 ave 70875 max 52205 min Histogram: 1 1 3 4 4 7 4 5 1 2 Total # of neighbors = 1986918 Ave neighs/atom = 311.08783 Ave special neighs/atom = 1.8738062 Neighbor list builds = 15 Dangerous builds = 1 undump sci log 2.3_Velocities.out