#-------------------------------------------------------------------------------
# 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 geometric 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 = 14 14 9
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
WARNING: Inconsistent image flags (../domain.cpp:814)
Per MPI rank memory allocation (min/avg/max) = 12.84 | 12.96 | 13.42 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 13022.243 139892.19 574007.94 285272.34 1.2766288 -571227.24 -587745.34 -563051.24 8481.4281 12662.539 2783.6385 968446.92 79.14968 76.7349 46.969676 1.5707963 1.5707963 1.5707963 -2.5465852e-11 -9.094947e-13 5.6388672e-11
4 386047.49 650427.76 213871.77 285015.2 1.2777806 -184252.64 -264314.61 -193048.07 49118.092 3752.007 7037.7281 390705.07 79.14968 76.7349 46.927339 1.5707963 1.5707963 1.5707963 -1.5666046e-10 -3.4060577e-10 -3.0809133e-10
Loop time of 0.550096 on 32 procs for 4 steps with 27300 atoms
99.0% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
968446.921510948 304529.618581697 390705.066194881
Force two-norm initial, final = 139892.19 650427.76
Force max component initial, final = 13022.243 386047.49
Final line search alpha, max atom move = 5.2207212e-05 20.154463
Iterations, force evaluations = 4 64
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.32463 | 0.39282 | 0.47054 | 7.1 | 71.41
Bond | 0.0025328 | 0.0026993 | 0.0029815 | 0.2 | 0.49
Neigh | 0.049351 | 0.04951 | 0.04967 | 0.0 | 9.00
Comm | 0.020215 | 0.089773 | 0.15366 | 14.9 | 16.32
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01529 | | | 2.78
Nlocal: 853.125 ave 891 max 816 min
Histogram: 2 2 2 3 9 2 8 1 1 2
Nghost: 5463.38 ave 5541 max 5372 min
Histogram: 2 1 1 4 6 5 2 7 2 2
Neighs: 261905 ave 316893 max 214679 min
Histogram: 5 6 4 1 0 0 3 7 4 2
Total # of neighbors = 8380975
Ave neighs/atom = 306.99542
Ave special neighs/atom = 1.892967
Neighbor list builds = 6
Dangerous builds = 3
undump sci
log 2.3_Velocities.out