#-------------------------------------------------------------------------------
# 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 = 0.0206 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.2567886
grid = 30 30 45
stencil order = 5
estimated absolute RMS force accuracy = 0.0031460223
estimated relative force accuracy = 9.4741527e-06
using double precision KISS FFT
3d grid and FFT values/proc = 5544 1800
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 = 14
ghost atom cutoff = 14
binsize = 7, bins = 6 6 9
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) = 13.1 | 13.18 | 13.34 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 14166.514 46856.66 172428.17 92859.486 1.3074058 -169640.75 -167616.08 -180027.68 -6572.5255 -16881.931 -5578.6538 110787.38 38.8222 38.2464 62.539668 1.5707963 1.5707963 1.5707963 -1.4551915e-11 -2.8194336e-11 4.1836756e-11
38 99524.959 197317.21 10291.808 92859.486 1.3074058 32278.724 -33108.311 -30045.835 -38362.706 -4619.3258 -7131.0884 -98340.057 38.8222 38.2464 62.539668 1.5707963 1.5707963 1.5707963 -1.3085355e-10 -1.0018653e-10 2.792433e-11
Loop time of 1.48081 on 32 procs for 38 steps with 9101 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 =
110787.379848453 -138423.843708786 -98340.0571165529
Force two-norm initial, final = 46856.66 197317.21
Force max component initial, final = 14166.514 99524.959
Final line search alpha, max atom move = 0.00059973745 59.688845
Iterations, force evaluations = 38 200
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.73398 | 0.87248 | 0.98143 | 6.3 | 58.92
Bond | 0.002817 | 0.0031726 | 0.0040383 | 0.4 | 0.21
Kspace | 0.24464 | 0.35333 | 0.49173 | 10.0 | 23.86
Neigh | 0.12305 | 0.12343 | 0.124 | 0.1 | 8.34
Comm | 0.1136 | 0.11621 | 0.11835 | 0.4 | 7.85
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01219 | | | 0.82
Nlocal: 284.406 ave 313 max 245 min
Histogram: 1 1 0 4 2 11 3 4 4 2
Nghost: 7317.41 ave 7411 max 7238 min
Histogram: 3 4 6 2 2 1 6 5 2 1
Neighs: 160085 ave 179141 max 134064 min
Histogram: 1 1 1 5 5 5 4 2 5 3
Total # of neighbors = 5122718
Ave neighs/atom = 562.87419
Ave special neighs/atom = 1.8929788
Neighbor list builds = 25
Dangerous builds = 9
undump sci
log 2.3_Velocities.out