#-------------------------------------------------------------------------------
# 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 17049.447 141589.81 502375.06 278556.86 1.3074059 -497865.7 -496551.17 -512708.31 19441.933 1101.6474 -9062.9194 821639.95 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.2187229e-10 -7.2304829e-11 -7.4578566e-11
48 11231.118 20873.555 14184.64 278556.86 1.3074059 -13617.919 -14046.621 -14889.38 -47.264118 -306.42755 676.33278 -402079.32 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 6.7643668e-12 -1.1198154e-11 -2.7569058e-12
Loop time of 4.07403 on 32 procs for 48 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 =
821639.94841863 -401745.109124994 -402079.319133686
Force two-norm initial, final = 141589.81 20873.555
Force max component initial, final = 17049.447 11231.118
Final line search alpha, max atom move = 6.4710069e-07 0.0072676641
Iterations, force evaluations = 48 260
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.4988 | 1.7745 | 1.9808 | 7.5 | 43.56
Bond | 0.010851 | 0.012262 | 0.014333 | 0.8 | 0.30
Kspace | 1.4309 | 1.6352 | 1.9137 | 7.8 | 40.14
Neigh | 0.40396 | 0.40468 | 0.40539 | 0.1 | 9.93
Comm | 0.20565 | 0.21111 | 0.21607 | 0.6 | 5.18
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.03628 | | | 0.89
Nlocal: 853.125 ave 912 max 792 min
Histogram: 2 0 1 8 5 6 4 2 2 2
Nghost: 7261.62 ave 7430 max 7138 min
Histogram: 1 5 6 4 4 5 1 5 0 1
Neighs: 266332 ave 301666 max 227501 min
Histogram: 1 0 2 6 5 6 7 4 0 1
Total # of neighbors = 8522624
Ave neighs/atom = 312.18403
Ave special neighs/atom = 1.892967
Neighbor list builds = 47
Dangerous builds = 20
undump sci
log 2.3_Velocities.out