#-------------------------------------------------------------------------------
# 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) = 14.62 | 14.77 | 15.06 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 14428.8 138691.68 451228.17 278556.86 1.3074059 -444353.31 -468085.98 -441245.21 2600.9775 -7581.0404 2429.2307 752880.26 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 5.8207661e-11 -4.5474735e-11 6.184564e-11
53 7231.967 13402.202 11621.226 278556.86 1.3074059 -10702.829 -11952.902 -12207.946 -525.20212 -588.98972 218.66247 -413419.83 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -6.8212103e-13 3.7658765e-12 -8.5833562e-12
Loop time of 4.85946 on 32 procs for 53 steps with 27300 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 =
752880.263165632 -413026.756552877 -413419.834740199
Force two-norm initial, final = 138691.68 13402.202
Force max component initial, final = 14428.8 7231.967
Final line search alpha, max atom move = 3.3086643e-05 0.23928151
Iterations, force evaluations = 53 318
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8485 | 2.1697 | 2.377 | 8.2 | 44.65
Bond | 0.013339 | 0.014407 | 0.016149 | 0.5 | 0.30
Kspace | 1.7394 | 1.9435 | 2.2662 | 8.6 | 39.99
Neigh | 0.43306 | 0.43443 | 0.43518 | 0.1 | 8.94
Comm | 0.2497 | 0.25483 | 0.26022 | 0.5 | 5.24
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0426 | | | 0.88
Nlocal: 853.125 ave 910 max 772 min
Histogram: 1 2 0 1 3 8 8 6 2 1
Nghost: 7259.97 ave 7400 max 7168 min
Histogram: 3 5 4 6 3 5 3 2 0 1
Neighs: 266329 ave 296526 max 222614 min
Histogram: 1 1 0 4 4 4 7 8 2 1
Total # of neighbors = 8522534
Ave neighs/atom = 312.18073
Ave special neighs/atom = 1.892967
Neighbor list builds = 51
Dangerous builds = 15
undump sci
log 2.3_Velocities.out