#-------------------------------------------------------------------------------
# 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) = 0.25570193
grid = 30 30 30
stencil order = 5
estimated absolute RMS force accuracy = 0.0027808674
estimated relative force accuracy = 8.3744995e-06
using double precision KISS FFT
3d grid and FFT values/proc = 10648 3600
generated 0 of 6 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) = 12.22 | 12.23 | 12.24 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 3586.6065 15614.71 54121.027 65736.674 1.1942357 -55958.626 -54845.801 -51558.655 6913.0763 -2225.8708 -3289.8763 43383.7 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 -1.3642421e-12 -4.0927262e-12 3.6379788e-12
6 1350735.7 2461737.3 -4706211.1 65736.674 1.1942357 4688677.1 8242881.7 1187074.5 -2080144.8 1363902.5 -5903757.7 2951288.5 40.358583 40.358583 40.358583 1.5707963 1.5707963 1.5707963 4.8839865e-10 1.8962965e-09 -7.3873707e-10
Loop time of 1.02385 on 8 procs for 6 steps with 6249 atoms
99.1% CPU use with 8 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
43383.7002792269 -5107.36141630355 2951288.48538423
Force two-norm initial, final = 15614.71 2461737.3
Force max component initial, final = 3586.6065 1350735.7
Final line search alpha, max atom move = 0.00018655934 251.99236
Iterations, force evaluations = 6 69
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.66657 | 0.72596 | 0.80279 | 5.5 | 70.91
Bond | 0.0022601 | 0.002449 | 0.0026218 | 0.2 | 0.24
Kspace | 0.11011 | 0.18709 | 0.24628 | 10.9 | 18.27
Neigh | 0.085473 | 0.085529 | 0.085587 | 0.0 | 8.35
Comm | 0.017535 | 0.017787 | 0.018031 | 0.1 | 1.74
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.005036 | | | 0.49
Nlocal: 781.125 ave 816 max 747 min
Histogram: 1 0 2 1 0 0 2 0 1 1
Nghost: 9885.88 ave 9972 max 9806 min
Histogram: 1 1 2 0 0 0 1 1 1 1
Neighs: 426615 ave 474318 max 397001 min
Histogram: 3 0 1 1 0 1 0 0 1 1
Total # of neighbors = 3412922
Ave neighs/atom = 546.1549
Ave special neighs/atom = 1.8655785
Neighbor list builds = 7
Dangerous builds = 2
undump sci
log 2.3_Velocities.out