#-------------------------------------------------------------------------------
# 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
generated 0 of 36 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 = 12
ghost atom cutoff = 12
binsize = 6, bins = 14 13 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2/coul/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.87 | 12.16 | 12.46 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 6466.4594 25924.412 113483.01 92859.489 1.3074058 -101406.45 -122798.42 -116244.17 852.06412 10669.794 3357.4854 82518.879 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 7.2759576e-12 8.1854523e-12 5.7980287e-12
37 29225.282 57615.52 20786.554 92859.489 1.3074058 -20874.718 -19529.321 -21955.624 1480.9641 2498.2077 851.13415 -121694.33 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -5.6559202e-12 5.2523319e-11 9.9902309e-12
Loop time of 0.579055 on 32 procs for 37 steps with 9101 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 =
82518.8785466821 -118639.262673139 -121694.328105315
Force two-norm initial, final = 25924.412 57615.52
Force max component initial, final = 6466.4594 29225.282
Final line search alpha, max atom move = 7.9403051e-05 2.3205766
Iterations, force evaluations = 37 170
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.36139 | 0.41483 | 0.47215 | 3.8 | 71.64
Bond | 0.0020504 | 0.0023985 | 0.0026945 | 0.3 | 0.41
Neigh | 0.067265 | 0.067711 | 0.068044 | 0.1 | 11.69
Comm | 0.025057 | 0.072474 | 0.12163 | 9.2 | 12.52
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.02165 | | | 3.74
Nlocal: 284.406 ave 311 max 252 min
Histogram: 1 0 1 6 4 6 7 5 1 1
Nghost: 5358.72 ave 5477 max 5187 min
Histogram: 1 1 3 1 6 2 5 6 3 4
Neighs: 100569 ave 114212 max 85989 min
Histogram: 1 2 0 5 7 7 5 2 2 1
Total # of neighbors = 3218206
Ave neighs/atom = 353.61015
Ave special neighs/atom = 1.8929788
Neighbor list builds = 20
Dangerous builds = 5
undump sci
log 2.3_Velocities.out