#-------------------------------------------------------------------------------
# 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 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) = 0.25599379
grid = 30 30 30
stencil order = 5
estimated absolute RMS force accuracy = 0.0027378111
estimated relative force accuracy = 8.2448368e-06
using double precision KISS FFT
3d grid and FFT values/proc = 10648 3600
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 = 14
ghost atom cutoff = 14
binsize = 7, bins = 6 6 6
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) = 14.88 | 15.09 | 15.29 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 4112.5329 18072.076 9641.7716 64785.051 1.1122018 -6551.231 -18473.888 -3900.1956 -2519.7132 -5389.0962 1704.9753 44767.806 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 1.080025e-11 1.3869794e-11 1.6882495e-11
49 422250.41 744357.72 -1326877.1 64785.051 1.1122018 1215901 1171575 1593155.4 -118015.14 1139502.2 -2743.5208 631777.46 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 8.7538865e-11 1.6484591e-11 -2.660272e-11
Loop time of 3.97537 on 8 procs for 49 steps with 6593 atoms
99.2% CPU use with 8 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
44767.8057164034 -39517.8343512431 631777.459076156
Force two-norm initial, final = 18072.076 744357.72
Force max component initial, final = 4112.5329 422250.41
Final line search alpha, max atom move = 0.00040746181 172.05091
Iterations, force evaluations = 49 235
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.7505 | 3.0394 | 3.3186 | 10.8 | 76.46
Bond | 0.010164 | 0.010752 | 0.011207 | 0.3 | 0.27
Kspace | 0.4203 | 0.69889 | 0.987 | 22.5 | 17.58
Neigh | 0.15108 | 0.15113 | 0.15118 | 0.0 | 3.80
Comm | 0.059645 | 0.060598 | 0.061513 | 0.3 | 1.52
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01461 | | | 0.37
Nlocal: 824.125 ave 852 max 794 min
Histogram: 1 1 0 2 0 0 1 0 2 1
Nghost: 10466 ave 10528 max 10360 min
Histogram: 1 0 1 0 0 1 0 2 1 2
Neighs: 482038 ave 526900 max 438060 min
Histogram: 1 1 1 0 0 1 1 2 0 1
Total # of neighbors = 3856300
Ave neighs/atom = 584.90824
Ave special neighs/atom = 2.0345821
Neighbor list builds = 10
Dangerous builds = 2
undump sci
log 2.3_Velocities.out