#-------------------------------------------------------------------------------
# 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 = 0.0192 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25812978
grid = 30 30 36
stencil order = 5
estimated absolute RMS force accuracy = 0.003608555
estimated relative force accuracy = 1.0867056e-05
using double precision KISS FFT
3d grid and FFT values/proc = 4928 1800
generated 0 of 21 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 7
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) = 11.22 | 12.26 | 12.94 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 1139.3168 3178.5228 -608.65763 69720.116 1.1179105 4166.203 -3443.317 1103.0869 -606.44425 419.69789 836.36035 -177414.03 38.8222 38.2464 46.9556 1.5707963 1.5707963 1.5707963 9.876544e-13 1.1368684e-12 -1.3287149e-12
1 9015.2122 25464.474 -1556.0383 69720.116 1.1179105 6652.2 -3387.9141 1403.8291 -543.46367 1230.1249 954.42467 -179454.37 38.8222 38.2464 46.9556 1.5707963 1.5707963 1.5707963 1.3454127e-11 -2.6361135e-12 -1.2398971e-12
Loop time of 0.161826 on 32 procs for 1 steps with 3120 atoms
98.3% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-177414.032213651 -177414.032213651 -179454.365147643
Force two-norm initial, final = 3178.5228 25464.474
Force max component initial, final = 1139.3168 9015.2122
Final line search alpha, max atom move = 4.8234773e-05 0.43484672
Iterations, force evaluations = 1 50
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.0424e-05 | 0.055424 | 0.10442 | 19.2 | 34.25
Bond | 2.9022e-05 | 0.00040518 | 0.00074598 | 0.0 | 0.25
Kspace | 0.044949 | 0.094287 | 0.1502 | 14.8 | 58.26
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0057861 | 0.0082012 | 0.0095739 | 1.4 | 5.07
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.003509 | | | 2.17
Nlocal: 97.5 ave 189 max 0 min
Histogram: 8 0 0 8 0 0 0 8 0 8
Nghost: 3048 ave 3562 max 2602 min
Histogram: 16 0 0 0 0 0 0 8 0 8
Neighs: 36914.1 ave 69175 max 0 min
Histogram: 8 8 0 0 0 0 0 0 0 16
Total # of neighbors = 1181250
Ave neighs/atom = 378.60577
Ave special neighs/atom = 2.2461538
Neighbor list builds = 0
Dangerous builds = 0
undump sci
log 2.3_Velocities.out