#-------------------------------------------------------------------------------
# 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 = 0.0151 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.2557377
grid = 27 27 54
stencil order = 5
estimated absolute RMS force accuracy = 0.0032430487
estimated relative force accuracy = 9.7663448e-06
using double precision KISS FFT
3d grid and FFT values/proc = 8000 2916
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 = 5 5 13
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) = 14.17 | 14.28 | 14.43 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 5965.2442 30742.777 135164.3 93962.523 1.2789064 -133826.87 -140896.28 -130769.77 2336.6789 -10895.52 -3246.3798 111157.19 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 4.3200998e-12 4.5474735e-12 1.9326762e-11
29 16012.001 23290.213 21596.27 93962.523 1.2789064 -24452.54 -21908.315 -18427.956 570.18205 1550.4504 -798.6253 -108046.95 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 1.9326762e-12 -1.1368684e-12 2.2737368e-12
Loop time of 2.44797 on 16 procs for 29 steps with 9188 atoms
99.1% CPU use with 16 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
111157.190545811 -106634.49480817 -108046.951367164
Force two-norm initial, final = 30742.777 23290.213
Force max component initial, final = 5965.2442 16012.001
Final line search alpha, max atom move = 2.3460981e-05 0.37565724
Iterations, force evaluations = 29 202
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.573 | 1.7095 | 1.8353 | 5.6 | 69.83
Bond | 0.0061834 | 0.0066671 | 0.0071746 | 0.3 | 0.27
Kspace | 0.35354 | 0.47997 | 0.61598 | 10.6 | 19.61
Neigh | 0.14103 | 0.14112 | 0.1413 | 0.0 | 5.76
Comm | 0.091566 | 0.093533 | 0.095176 | 0.4 | 3.82
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01718 | | | 0.70
Nlocal: 574.25 ave 601 max 544 min
Histogram: 2 2 1 1 2 0 0 3 3 2
Nghost: 9045.88 ave 9163 max 8884 min
Histogram: 2 0 0 2 1 4 1 2 3 1
Neighs: 322621 ave 348839 max 296696 min
Histogram: 2 1 2 2 0 2 4 1 0 2
Total # of neighbors = 5161943
Ave neighs/atom = 561.81356
Ave special neighs/atom = 1.9037875
Neighbor list builds = 15
Dangerous builds = 4
undump sci
log 2.3_Velocities.out