#-------------------------------------------------------------------------------
# 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 = 0.0171 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25584802
grid = 30 30 30
stencil order = 5
estimated absolute RMS force accuracy = 0.0034810988
estimated relative force accuracy = 1.0483226e-05
using double precision KISS FFT
3d grid and FFT values/proc = 4312 960
generated 0 of 28 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 6
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) = 12.53 | 12.98 | 13.12 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 6135.6327 30004.623 184912.93 65360.011 1.3291045 -189191.48 -199082.59 -166464.7 -2727.9377 -11827.719 -491.73532 82361.756 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -3.4560799e-11 7.730705e-12 4.9453774e-12
5 13815560 24304524 -75581665 65360.011 1.3291045 30552565 97798468 98393962 -96397376 -31639252 34822593 46706933 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 1.3096724e-09 -1.4770194e-09 -9.2468326e-09
WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935)
Loop time of 0.360334 on 32 procs for 5 steps with 6387 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 =
82361.7562658592 -16609.5276922235 46706932.8502569
Force two-norm initial, final = 30004.623 24304524
Force max component initial, final = 6135.6327 13815560
Final line search alpha, max atom move = 0.00045970702 6351.1097
Iterations, force evaluations = 5 68
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.18609 | 0.21467 | 0.24443 | 3.1 | 59.58
Bond | 0.00065896 | 0.00075023 | 0.00096238 | 0.0 | 0.21
Kspace | 0.056626 | 0.086007 | 0.11432 | 4.9 | 23.87
Neigh | 0.022854 | 0.023161 | 0.02334 | 0.1 | 6.43
Comm | 0.030764 | 0.031568 | 0.032104 | 0.2 | 8.76
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.004177 | | | 1.16
Nlocal: 199.594 ave 230 max 180 min
Histogram: 3 5 3 7 4 5 2 0 2 1
Nghost: 6618.16 ave 6665 max 6538 min
Histogram: 1 1 1 0 3 7 7 4 6 2
Neighs: 112043 ave 130321 max 95608 min
Histogram: 3 1 2 8 6 4 2 2 2 2
Total # of neighbors = 3585387
Ave neighs/atom = 561.35698
Ave special neighs/atom = 1.8738062
Neighbor list builds = 6
Dangerous builds = 2
undump sci
log 2.3_Velocities.out