#-------------------------------------------------------------------------------
# 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) = 14.2 | 15.12 | 16.19 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 12832.618 131046.39 336879.71 400035.3 0.91038687 -343794.53 -335011.68 -331832.91 6447.7366 7717.7997 3908.5449 829514.01 79.14968 76.7349 65.865231 1.5707963 1.5707963 1.5707963 -4.0017767e-11 -8.1854523e-12 4.5929482e-11
4 696452.5 1202328.8 -177317.07 400035.3 0.91038687 82897.421 482995.89 -33942.102 -220597.42 -129586.14 346369.34 1248307.3 79.14968 76.7349 65.865231 1.5707963 1.5707963 1.5707963 -4.0017767e-11 -1.200533e-10 -1.7280399e-11
Loop time of 1.38296 on 32 procs for 4 steps with 27300 atoms
97.2% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
829514.012055358 252856.189012946 1248307.25763828
Force two-norm initial, final = 131046.39 1202328.8
Force max component initial, final = 12832.618 696452.5
Final line search alpha, max atom move = 2.5896102e-05 18.035405
Iterations, force evaluations = 4 65
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.16118 | 0.44735 | 0.76633 | 40.6 | 32.35
Bond | 0.0014187 | 0.002905 | 0.0046134 | 2.5 | 0.21
Kspace | 0.43106 | 0.7514 | 1.0373 | 31.4 | 54.33
Neigh | 0.1142 | 0.11448 | 0.11487 | 0.1 | 8.28
Comm | 0.050257 | 0.053446 | 0.056635 | 0.8 | 3.86
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01338 | | | 0.97
Nlocal: 853.125 ave 1320 max 408 min
Histogram: 16 0 0 0 0 0 0 0 0 16
Nghost: 6279.81 ave 6895 max 5664 min
Histogram: 14 2 0 0 0 0 0 0 0 16
Neighs: 263661 ave 458623 max 85104 min
Histogram: 16 0 0 0 0 0 0 0 3 13
Total # of neighbors = 8437143
Ave neighs/atom = 309.05286
Ave special neighs/atom = 1.892967
Neighbor list builds = 9
Dangerous builds = 3
undump sci
log 2.3_Velocities.out