#------------------------------------------------------------------------------- # 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 (6.29294 6.29294 6.29294) with tilt (0 0 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.28616354 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00036604608 estimated relative force accuracy = 1.1023369e-06 using double precision KISS FFT 3d grid and FFT values/proc = 3375 512 generated 0 of 1 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 = 1 1 1 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) = 8.924 | 8.924 | 8.924 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 3.3285874e-14 1.0286714e-13 5753.7097 249.20731 1.9871259 -5753.7097 -5753.7097 -5753.7097 -8.9342651e-12 -1.6182102e-11 2.7259932e-12 -677.56679 6.29294 6.29294 6.29294 1.5707963 1.5707963 1.5707963 1.4321877e-14 -1.110223e-16 2.5139613e-14 1 7.7715612e-14 2.9518673e-13 -64.964832 255.46022 1.9384869 64.964832 64.964832 64.964832 -1.1040186e-11 -1.3329171e-11 -2.556367e-12 -677.83757 6.3451383 6.3451383 6.3451383 1.5707963 1.5707963 1.5707963 3.5527137e-15 3.01148e-15 2.9032332e-14 Loop time of 0.00143945 on 1 procs for 1 steps with 8 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -677.56678970585 -677.56678970585 -677.837482256114 Force two-norm initial, final = 36.213519 0.42208426 Force max component initial, final = 20.907885 0.24369046 Final line search alpha, max atom move = 0.00039672784 9.6678789e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00023107 | 0.00023107 | 0.00023107 | 0.0 | 16.05 Bond | 4.186e-06 | 4.186e-06 | 4.186e-06 | 0.0 | 0.29 Kspace | 0.00043876 | 0.00043876 | 0.00043876 | 0.0 | 30.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.9149e-05 | 2.9149e-05 | 2.9149e-05 | 0.0 | 2.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007363 | | | 51.15 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1323 ave 1323 max 1323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1456 Ave neighs/atom = 182 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 2_2_1 log 2.3_Minimization.out