#-------------------------------------------------------------------------------
# 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 3000 2.2.xyz id mol type q xs ys zs
thermo 100
minimize 0.0 1.0 3000 10000
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25615969
grid = 30 30 45
stencil order = 5
estimated absolute RMS force accuracy = 0.0031432339
estimated relative force accuracy = 9.4657554e-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 10
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 | 13.2 | 13.36 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 8629.5116 42881.347 166139.89 93962.523 1.2789064 -168996.39 -183651.07 -145772.2 -15065.645 706.87651 9926.803 114743.77 36.8271 36.8271 69.281874 1.5707963 1.5707963 1.5707963 9.094947e-13 7.2759576e-12 -6.3664629e-12
46 1162.1872 2036.6512 2997.6448 93962.523 1.2789064 -2712.5944 -3331.8701 -2948.47 984.56933 44.551705 707.48513 -128962.79 36.8271 36.8271 69.281874 1.5707963 1.5707963 1.5707963 3.5527137e-14 -1.6200374e-12 1.563194e-13
Loop time of 1.50004 on 32 procs for 46 steps with 9188 atoms
98.9% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
114743.769384408 -128669.672393191 -128962.793073778
Force two-norm initial, final = 42881.347 2036.6512
Force max component initial, final = 8629.5116 1162.1872
Final line search alpha, max atom move = 5.0917827e-05 0.059176049
Iterations, force evaluations = 46 195
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.78944 | 0.87236 | 1.0632 | 6.5 | 58.16
Bond | 0.002611 | 0.0030758 | 0.003442 | 0.3 | 0.21
Kspace | 0.23549 | 0.4262 | 0.50947 | 9.3 | 28.41
Neigh | 0.076588 | 0.076804 | 0.076986 | 0.0 | 5.12
Comm | 0.10725 | 0.109 | 0.1105 | 0.2 | 7.27
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0126 | | | 0.84
Nlocal: 287.125 ave 324 max 266 min
Histogram: 5 2 6 10 2 1 0 4 1 1
Nghost: 7349.69 ave 7432 max 7216 min
Histogram: 3 3 1 1 0 2 6 4 7 5
Neighs: 161296 ave 194814 max 145802 min
Histogram: 5 5 10 4 1 3 1 2 0 1
Total # of neighbors = 5161466
Ave neighs/atom = 561.76165
Ave special neighs/atom = 1.9037875
Neighbor list builds = 15
Dangerous builds = 5
undump sci
log 2.3_Velocities.out