#-------------------------------------------------------------------------------
# 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 13094.2 149461.23 594009.19 278556.86 1.3074059 -581283.71 -595115.27 -605628.59 -7296.1928 -6752.3621 -9056.1619 943393.72 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 5.4569682e-12 3.6379788e-12 -9.276846e-11
44 63779.579 93011.894 16975.07 278556.86 1.3074059 -16604.072 -17835.001 -16486.136 -1214.077 -2203.3081 1065.348 -393820.26 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.5347723e-12 1.463718e-11 -1.2107648e-11
Loop time of 4.50367 on 32 procs for 44 steps with 27300 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 =
943393.718826259 -393033.659643417 -393820.25728206
Force two-norm initial, final = 149461.23 93011.894
Force max component initial, final = 13094.2 63779.579
Final line search alpha, max atom move = 1.0627791e-06 0.067783602
Iterations, force evaluations = 44 285
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.6485 | 1.9443 | 2.1414 | 7.4 | 43.17
Bond | 0.012109 | 0.013349 | 0.015088 | 0.7 | 0.30
Kspace | 1.5557 | 1.7504 | 2.0487 | 7.8 | 38.87
Neigh | 0.51641 | 0.51749 | 0.51879 | 0.1 | 11.49
Comm | 0.23473 | 0.23992 | 0.24329 | 0.5 | 5.33
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.03819 | | | 0.85
Nlocal: 853.125 ave 906 max 783 min
Histogram: 1 0 1 5 5 7 4 3 4 2
Nghost: 7261.94 ave 7371 max 7151 min
Histogram: 3 3 1 4 4 4 6 1 3 3
Neighs: 266342 ave 298822 max 225296 min
Histogram: 1 0 2 5 4 5 7 6 1 1
Total # of neighbors = 8522952
Ave neighs/atom = 312.19604
Ave special neighs/atom = 1.892967
Neighbor list builds = 61
Dangerous builds = 24
undump sci
log 2.3_Velocities.out