#-------------------------------------------------------------------------------
# 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 | 14.78 | 15.24 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 12337.101 145891.48 587684.51 278556.86 1.3074059 -575256.86 -588722.7 -599073.97 -7115.8732 -6485.6662 -8852.0217 934906.47 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 2.4556357e-11 9.094947e-13 -5.6388672e-11
3 4917250.4 9775347.7 -6099282.6 278556.86 1.3074059 7969327 1045351.4 9283169.5 -3627986.8 -7345360.2 2890503.3 18329724 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.3074896e-08 -8.7311491e-10 -3.3687684e-09
Loop time of 0.941135 on 32 procs for 3 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 =
934906.469967238 327486.978024516 18329723.6933888
Force two-norm initial, final = 145891.48 9775347.7
Force max component initial, final = 12337.101 4917250.4
Final line search alpha, max atom move = 6.6127314e-13 3.2516456e-06
Iterations, force evaluations = 3 60
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.34316 | 0.41464 | 0.45668 | 3.8 | 44.06
Bond | 0.0025547 | 0.0027283 | 0.0030373 | 0.2 | 0.29
Kspace | 0.35654 | 0.3983 | 0.47024 | 3.8 | 42.32
Neigh | 0.069065 | 0.069309 | 0.069449 | 0.0 | 7.36
Comm | 0.044782 | 0.046551 | 0.047353 | 0.3 | 4.95
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.009613 | | | 1.02
Nlocal: 853.125 ave 907 max 779 min
Histogram: 1 0 0 5 6 5 7 5 1 2
Nghost: 7263.44 ave 7376 max 7143 min
Histogram: 1 3 3 4 6 4 3 3 3 2
Neighs: 266362 ave 295941 max 223797 min
Histogram: 1 0 2 3 4 5 7 5 4 1
Total # of neighbors = 8523595
Ave neighs/atom = 312.2196
Ave special neighs/atom = 1.892967
Neighbor list builds = 7
Dangerous builds = 3
undump sci
log 2.3_Velocities.out