#-------------------------------------------------------------------------------
# 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 = 17908 7200
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) = 14.7 | 14.82 | 15.12 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 3.1832315e-12 -2.0463631e-12 1.546141e-11
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 2.3283064e-09 4.6566129e-10 8.1490725e-10
Loop time of 1.83709 on 4 procs for 6 steps with 6249 atoms
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
43383.7002792267 -5107.3614163055 2951288.4854326
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 | 1.3126 | 1.368 | 1.4502 | 4.4 | 74.47
Bond | 0.004551 | 0.0046471 | 0.0048067 | 0.2 | 0.25
Kspace | 0.19297 | 0.27493 | 0.3303 | 9.7 | 14.97
Neigh | 0.15877 | 0.15879 | 0.15882 | 0.0 | 8.64
Comm | 0.022104 | 0.022498 | 0.022888 | 0.2 | 1.22
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.008199 | | | 0.45
Nlocal: 1562.25 ave 1610 max 1508 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 13574 ave 13696 max 13468 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 853230 ave 938409 max 797458 min
Histogram: 1 1 0 0 1 0 0 0 0 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