#-------------------------------------------------------------------------------
# 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) = 0.32104129
grid = 72 72 60
stencil order = 5
estimated absolute RMS force accuracy = 0.0035806992
estimated relative force accuracy = 1.0783169e-05
using double precision KISS FFT
3d grid and FFT values/proc = 23125 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 12
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) = 14.64 | 15.06 | 15.61 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 12976.648 140000.69 409229.63 400035.3 0.91038687 -411599.16 -411292.48 -404797.27 6284.8025 10282.997 1548.6045 971197.57 79.14968 76.7349 65.865231 1.5707963 1.5707963 1.5707963 -7.2759576e-11 -4.5929482e-11 2.7284841e-11
54 4127.7744 8346.1417 13204.762 400035.3 0.91038687 -13476.37 -12285.681 -13852.234 23.844257 204.0382 -251.69486 -402246.24 79.14968 76.7349 65.865231 1.5707963 1.5707963 1.5707963 -5.6843419e-13 2.2097879e-12 2.5863756e-12
Loop time of 9.90473 on 32 procs for 54 steps with 27300 atoms
97.7% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
971197.565613942 -402137.395182468 -402246.237704365
Force two-norm initial, final = 140000.69 8346.1417
Force max component initial, final = 12976.648 4127.7744
Final line search alpha, max atom move = 6.5593305e-05 0.27075437
Iterations, force evaluations = 54 520
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.1099 | 3.5405 | 5.2058 | 68.7 | 35.75
Bond | 0.016432 | 0.022703 | 0.030147 | 3.8 | 0.23
Kspace | 3.3314 | 4.9949 | 6.4255 | 57.9 | 50.43
Neigh | 0.8733 | 0.87581 | 0.87917 | 0.2 | 8.84
Comm | 0.38159 | 0.39914 | 0.41517 | 1.5 | 4.03
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.07173 | | | 0.72
Nlocal: 853.125 ave 1129 max 609 min
Histogram: 16 0 0 0 0 0 0 0 8 8
Nghost: 5924.69 ave 6332 max 5477 min
Histogram: 7 9 0 0 0 0 0 0 1 15
Neighs: 262002 ave 391497 max 152555 min
Histogram: 16 0 0 0 0 0 0 0 10 6
Total # of neighbors = 8384075
Ave neighs/atom = 307.10897
Ave special neighs/atom = 1.892967
Neighbor list builds = 79
Dangerous builds = 36
undump sci
log 2.3_Velocities.out