#-------------------------------------------------------------------------------
# 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 | 14.77 | 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 14482.343 128620.19 486552.25 278556.86 1.3074059 -478358.55 -480474.4 -500823.8 -5283.5726 14639.348 5111.8768 804930.56 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -2.6830094e-11 1.8189894e-11 5.3660187e-11
15 7.6436709e+10 1.477521e+11 2.281747e+09 278556.86 1.3074059 -2.4930367e+09 -3.7299339e+09 -6.2227032e+08 -1.5357732e+09 1.2039343e+09 2.7370577e+09 3.2681757e+09 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 2.4908681e-05 2.8819239e-05 2.9738036e-05
WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935)
Loop time of 2.27584 on 32 procs for 15 steps with 27300 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 =
804930.556730973 -132362.399215445 3268175694.25372
Force two-norm initial, final = 128620.19 1.477521e+11
Force max component initial, final = 14482.343 7.6436709e+10
Final line search alpha, max atom move = 0.00025123917 19203895
Iterations, force evaluations = 15 146
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.84083 | 0.99842 | 1.1116 | 5.6 | 43.87
Bond | 0.0061231 | 0.0067687 | 0.0078929 | 0.6 | 0.30
Kspace | 0.79671 | 0.90844 | 1.0667 | 5.9 | 39.92
Neigh | 0.22091 | 0.22158 | 0.22235 | 0.1 | 9.74
Comm | 0.11586 | 0.11883 | 0.12148 | 0.4 | 5.22
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0218 | | | 0.96
Nlocal: 853.125 ave 906 max 768 min
Histogram: 1 0 1 2 3 4 11 6 1 3
Nghost: 7263 ave 7375 max 7183 min
Histogram: 6 2 4 4 4 2 3 5 1 1
Neighs: 266336 ave 299976 max 221509 min
Histogram: 1 0 1 2 6 7 7 6 1 1
Total # of neighbors = 8522761
Ave neighs/atom = 312.18905
Ave special neighs/atom = 1.892967
Neighbor list builds = 26
Dangerous builds = 10
undump sci
log 2.3_Velocities.out