#-------------------------------------------------------------------------------
# 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 | 13.38 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 7252.7179 32459.325 141774 92859.486 1.3074058 -135725.35 -135878.84 -153717.8 -4405.0177 5655.478 -8288.5234 104419.88 38.8222 38.2464 62.539668 1.5707963 1.5707963 1.5707963 1.2732926e-11 2.5920599e-11 -2.444267e-11
9 46043249 1.0652011e+08 -3.129395e+08 92859.486 1.3074058 4.8371899e+08 1.9900522e+08 2.5609431e+08 -1.7214253e+08 2.9318285e+08 -3.2680036e+08 3.0665113e+08 38.8222 38.2464 62.539668 1.5707963 1.5707963 1.5707963 0 -1.8626451e-08 -1.1175871e-08
WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935)
Loop time of 0.530034 on 32 procs for 9 steps with 9101 atoms
99.1% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
104419.880756352 -51434.8345041129 306651127.281722
Force two-norm initial, final = 32459.325 1.0652011e+08
Force max component initial, final = 7252.7179 46043249
Final line search alpha, max atom move = 0.00051713748 23810.69
Iterations, force evaluations = 9 72
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.2801 | 0.3171 | 0.34924 | 3.3 | 59.83
Bond | 0.0010275 | 0.0011771 | 0.0013578 | 0.2 | 0.22
Kspace | 0.092898 | 0.12531 | 0.16248 | 5.2 | 23.64
Neigh | 0.039149 | 0.039305 | 0.03946 | 0.0 | 7.42
Comm | 0.040876 | 0.041993 | 0.042601 | 0.2 | 7.92
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.005151 | | | 0.97
Nlocal: 284.406 ave 316 max 262 min
Histogram: 3 4 2 6 5 6 1 4 0 1
Nghost: 7347.88 ave 7421 max 7302 min
Histogram: 5 4 5 3 6 1 2 3 2 1
Neighs: 160130 ave 178892 max 141124 min
Histogram: 2 2 3 3 4 7 5 3 2 1
Total # of neighbors = 5124171
Ave neighs/atom = 563.03384
Ave special neighs/atom = 1.8929788
Neighbor list builds = 8
Dangerous builds = 1
undump sci
log 2.3_Velocities.out