#-------------------------------------------------------------------------------
# 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
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 0.0616 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.32489129
grid = 72 72 48
stencil order = 5
estimated absolute RMS force accuracy = 0.0034280733
estimated relative force accuracy = 1.0323541e-05
using double precision KISS FFT
3d grid and FFT values/proc = 19375 10368
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 = 11.5
ghost atom cutoff = 11.5
binsize = 5.75, bins = 14 14 8
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) = 14.61 | 14.77 | 15.05 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 14871.382 126293.44 438659.42 278556.86 1.3074059 -425114.69 -436157.56 -454706 14281.422 640.12695 92.146537 739935.57 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 4.3655746e-11 6.7302608e-11 1.6370905e-11
53 32177.26 43749.292 7252.7396 278556.86 1.3074059 -7493.4564 -8681.0686 -5583.6937 -427.67568 -314.13791 482.05526 -402216.39 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 6.7075234e-12 -1.3073986e-12 1.3528734e-11
Loop time of 9.12861 on 32 procs for 53 steps with 27300 atoms
99.3% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
739935.565646855 -401563.43645849 -402216.389003173
Force two-norm initial, final = 126293.44 43749.292
Force max component initial, final = 14871.382 32177.26
Final line search alpha, max atom move = 1.564929e-06 0.050355129
Iterations, force evaluations = 53 623
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.9159 | 4.248 | 4.6689 | 9.9 | 46.54
Bond | 0.026178 | 0.02792 | 0.030149 | 0.6 | 0.31
Kspace | 3.4173 | 3.8384 | 4.1705 | 10.5 | 42.05
Neigh | 0.47505 | 0.47565 | 0.47632 | 0.0 | 5.21
Comm | 0.45901 | 0.46609 | 0.4726 | 0.6 | 5.11
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.07254 | | | 0.79
Nlocal: 853.125 ave 893 max 814 min
Histogram: 1 2 5 4 6 4 1 6 1 2
Nghost: 7256.56 ave 7335 max 7159 min
Histogram: 2 3 1 2 4 5 3 6 3 3
Neighs: 266133 ave 290726 max 242835 min
Histogram: 2 2 6 3 4 1 7 3 2 2
Total # of neighbors = 8516252
Ave neighs/atom = 311.95062
Ave special neighs/atom = 1.892967
Neighbor list builds = 57
Dangerous builds = 24
undump sci
log 2.3_Velocities.out