#------------------------------------------------------------------------------- # 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 | 12.8 | 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 5723.1841 23813.659 164035.61 65360.011 1.3291045 -141781.39 -167200.58 -183124.86 -3020.8357 -654.77276 -9944.8409 79468.139 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -1.1368684e-12 -6.3664629e-12 -1.9554136e-11 72 1946.7936 3380.8855 3973.7111 65360.011 1.3291045 -4775.3094 -3837.2405 -3308.5835 -272.5433 -997.17958 101.45941 -118381.39 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 1.1937118e-12 -5.4001248e-13 -3.2827074e-12 Loop time of 1.07173 on 32 procs for 72 steps with 6387 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 = 79468.1392625018 -118119.288587851 -118381.385714451 Force two-norm initial, final = 23813.659 3380.8855 Force max component initial, final = 5723.1841 1946.7936 Final line search alpha, max atom move = 3.385102e-05 0.065900951 Iterations, force evaluations = 72 271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38455 | 0.45468 | 0.5336 | 4.8 | 42.43 Bond | 0.0025298 | 0.0028873 | 0.0032029 | 0.3 | 0.27 Kspace | 0.39339 | 0.47185 | 0.5415 | 4.7 | 44.03 Neigh | 0.047081 | 0.047379 | 0.047636 | 0.1 | 4.42 Comm | 0.081913 | 0.08297 | 0.084403 | 0.2 | 7.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01196 | | | 1.12 Nlocal: 199.594 ave 222 max 182 min Histogram: 3 2 3 7 4 3 4 4 1 1 Nghost: 4413.44 ave 4485 max 4343 min Histogram: 1 2 3 3 8 7 2 3 2 1 Neighs: 62099.6 ave 70249 max 53212 min Histogram: 1 2 3 7 4 2 5 2 3 3 Total # of neighbors = 1987188 Ave neighs/atom = 311.13011 Ave special neighs/atom = 1.8738062 Neighbor list builds = 23 Dangerous builds = 6 undump sci log 2.3_Velocities.out