#-------------------------------------------------------------------------------
# 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 = 0.0398 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25659983
grid = 32 32 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0036744908
estimated relative force accuracy = 1.106562e-05
using double precision KISS FFT
3d grid and FFT values/proc = 7406 2048
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 14
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) = 13.25 | 13.54 | 13.72 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 1831.7946 8725.1008 -49824.007 140759.93 1.4162119 51080.159 47376.956 51014.906 -1361.6213 1488.9375 -645.43716 -317649.21 38.8222 38.2464 94.8 1.5707963 1.5707963 1.5707963 9.2086339e-12 1.9895197e-13 -6.1959327e-12
7 42393.593 64572.009 -18384.987 140759.93 1.4162119 27178.75 9440.7575 18535.453 1591.0536 3059.2458 1015.5474 -325236.72 38.8222 38.2464 94.8 1.5707963 1.5707963 1.5707963 -9.3223207e-11 -6.5938366e-12 4.206413e-12
Loop time of 1.43284 on 32 procs for 7 steps with 12221 atoms
99.0% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-317649.211995474 -324626.814460989 -325236.716194533
Force two-norm initial, final = 8725.1008 64572.009
Force max component initial, final = 1831.7946 42393.593
Final line search alpha, max atom move = 1.6597049e-07 0.0070360853
Iterations, force evaluations = 7 159
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.64798 | 0.84488 | 1.0399 | 13.3 | 58.97
Bond | 0.0028217 | 0.0035182 | 0.0046476 | 0.8 | 0.25
Kspace | 0.26113 | 0.45686 | 0.6558 | 18.2 | 31.88
Neigh | 0.026707 | 0.026887 | 0.02707 | 0.1 | 1.88
Comm | 0.084479 | 0.088171 | 0.091356 | 0.7 | 6.15
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01253 | | | 0.87
Nlocal: 381.906 ave 430 max 330 min
Histogram: 5 2 2 5 0 2 3 6 2 5
Nghost: 7352.16 ave 7934 max 6527 min
Histogram: 4 0 0 4 4 1 11 0 0 8
Neighs: 191868 ave 238654 max 147464 min
Histogram: 4 4 4 3 1 0 4 6 5 1
Total # of neighbors = 6139761
Ave neighs/atom = 502.39432
Ave special neighs/atom = 1.9831438
Neighbor list builds = 4
Dangerous builds = 2
undump sci
log 2.3_Velocities.out