#------------------------------------------------------------------------------- # 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) change_box all triclinic Changing box ... triclinic box = (0 0 0) to (9.975 7.186 23.982633) with tilt (0 -3.704136 0) kspace_style pppm 0.00001 fix 2_2_1 all box/relax x 0.987 y 0.987 z 0.987 yz 0.000 xz 0.000 xy 0.000 couple none vmax 0.01 dilate all 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 = 0.0008 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.34435248 grid = 12 12 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0015842633 estimated relative force accuracy = 4.7709617e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8379 2016 generated 0 of 10 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 = 3 2 5 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 12.67 | 12.67 | 12.67 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 78.432622 725.6942 -43897.957 1719.0835 1.7654279 44176.715 66628.248 20888.908 -0.047342945 33132.86 0.26193689 -5870.5308 9.975 7.186 24.267 1.5707963 1.7240362 1.5707963 -2.6112446e-13 1.7763568e-13 -3.19373e-13 4 9206958.5 15455834 89423259 1762.3041 1.7221307 -2424478.2 -75406692 -1.9043861e+08 -1.1989892e+08 -21648889 -13626504 758045.08 9.8937086 7.0827175 25.578295 1.5707963 1.7542532 1.5707963 -4.1819703e-10 6.981935e-09 4.6903921e-09 WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935) Loop time of 0.135916 on 2 procs for 4 steps with 192 atoms 97.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5870.53076385731 -6001.05331451141 758045.084484991 Force two-norm initial, final = 2222.0471 16297431 Force max component initial, final = 1670.4662 9206958.5 Final line search alpha, max atom move = 1.4087487e-54 1.2970291e-47 Iterations, force evaluations = 4 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050335 | 0.050381 | 0.050427 | 0.0 | 37.07 Bond | 0.00039446 | 0.00039782 | 0.00040119 | 0.0 | 0.29 Kspace | 0.037601 | 0.037657 | 0.037712 | 0.0 | 27.71 Neigh | 0.0052094 | 0.0052119 | 0.0052144 | 0.0 | 3.83 Comm | 0.0052031 | 0.0052261 | 0.0052491 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03704 | | | 27.25 Nlocal: 96 ave 96 max 96 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 3887 ave 3887 max 3887 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 33765 ave 33766 max 33764 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 67530 Ave neighs/atom = 351.71875 Ave special neighs/atom = 2.3333333 Neighbor list builds = 4 Dangerous builds = 3 undump sci unfix 2_2_1 log 2.3_Minimization.out