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Program PWSCF v.6.7GPU starts on 19May2021 at 22:22:31
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Using CP units for velocities
file Ar.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
Cannot open trajectory file. I can calculate only a single step from input file
Message from routine setup:
Dynamics, you should have no symmetries
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1281 1281 325 34265 34265 4337
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
scf convergence threshold = 1.0E-15
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 0.0E+00
force convergence thresh. = 0.0E+00
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Ar read from file:
../../pseudo/Ar.pbe-mt_fhi.UPF
MD5 check sum: b9e49a992b43be6ab96eed4d2c791a54
Pseudo is Norm-conserving, Zval = 8.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 507 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Ar 8.00 39.94800 Ar( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ar tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 17133 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 15.33 MB
Initial potential from superposition of free atoms
starting charge 8.00000, renormalised to 8.00000
negative rho (up, down): 7.130E-06 0.000E+00
Starting wfcs are 16 randomized atomic wfcs
charge density from previous step
negative rho (up, down): 7.130E-06 0.000E+00
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.56E-05, avg # of iterations = 2.0
negative rho (up, down): 3.329E-07 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -42.17023594 Ry
estimated scf accuracy < 0.00169495 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.12E-05, avg # of iterations = 2.0
negative rho (up, down): 3.900E-08 0.000E+00
total cpu time spent up to now is 0.5 secs
total energy = -42.17070077 Ry
estimated scf accuracy < 0.00010987 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.37E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -42.17071172 Ry
estimated scf accuracy < 0.00001100 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -42.17071611 Ry
estimated scf accuracy < 0.00000486 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.07E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -42.17071576 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -42.17071622 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -42.17071620 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.98E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.20E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 2.1E-10 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-12, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 7.1E-12 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 2.6E-14 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 3.1E-15 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 9.4E-15 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 5.7E-15 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 1.2E-15 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-22.6834 -8.7337 -8.7337 -8.7337
highest occupied level (ev): -8.7337
! total energy = -42.17071621 Ry
estimated scf accuracy < 1.8E-17 Ry
convergence has been achieved in 16 iterations
charge density from previous step
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 7.0
total cpu time spent up to now is 1.6 secs
total energy = -42.17011520 Ry
estimated scf accuracy < 0.00178515 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-05, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -42.17071191 Ry
estimated scf accuracy < 0.00019831 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
total energy = -42.17070227 Ry
estimated scf accuracy < 0.00002350 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.94E-07, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -42.17071134 Ry
estimated scf accuracy < 0.00002125 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.66E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -42.17071652 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-09, avg # of iterations = 5.0
total cpu time spent up to now is 2.0 secs
total energy = -42.17071634 Ry
estimated scf accuracy < 0.00000118 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
total energy = -42.17071642 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.54E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 2.5E-11 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.18E-13, avg # of iterations = 6.0
total cpu time spent up to now is 2.3 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 5.0E-10 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.18E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 9.6E-11 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.18E-13, avg # of iterations = 3.0
total cpu time spent up to now is 2.5 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 4.9E-11 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.18E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 2.3E-13 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 4.6E-12 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 6.4E-14 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 4.5E-15 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 2.5E-12 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 3.1E-13 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 6.8E-14 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -42.17071643 Ry
estimated scf accuracy < 1.3E-15 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-22.6834 -8.7337 -8.7337 -8.7337
highest occupied level (ev): -8.7337
! total energy = -42.17071643 Ry
estimated scf accuracy < 9.5E-16 Ry
convergence has been achieved in 21 iterations
ROUTINE_ZERO BEGINNING
check_charge 4.0000000000000009
zero_current : 0.02s CPU 0.03s WALL ( 1 calls)
ZERO CURRENT CALCULATED
routine_zero : 0.02s CPU 0.03s WALL ( 1 calls)
calcolo_i : 0.00s CPU 0.00s WALL ( 1 calls)
IONIC CURRENT CALCULATED
charge density from previous step
total cpu time spent up to now is 3.2 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 7.0
total cpu time spent up to now is 3.3 secs
total energy = -42.17011496 Ry
estimated scf accuracy < 0.00178515 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-05, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
total energy = -42.17071169 Ry
estimated scf accuracy < 0.00019830 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-06, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
total energy = -42.17070206 Ry
estimated scf accuracy < 0.00002350 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.94E-07, avg # of iterations = 3.0
total cpu time spent up to now is 3.5 secs
total energy = -42.17071112 Ry
estimated scf accuracy < 0.00002125 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.66E-07, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
total energy = -42.17071631 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-09, avg # of iterations = 5.0
total cpu time spent up to now is 3.7 secs
total energy = -42.17071612 Ry
estimated scf accuracy < 0.00000118 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-09, avg # of iterations = 3.0
total cpu time spent up to now is 3.8 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.40E-10, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 4.5E-11 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.60E-13, avg # of iterations = 5.0
total cpu time spent up to now is 4.0 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 4.9E-10 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.60E-13, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 1.6E-10 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.60E-13, avg # of iterations = 3.0
total cpu time spent up to now is 4.2 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 3.3E-11 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.18E-13, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 4.5E-12 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 2.0E-13 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4.4 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 1.1E-13 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4.4 secs
total energy = -42.17071621 Ry
estimated scf accuracy < 8.5E-15 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
-22.6834 -8.7337 -8.7337 -8.7337
highest occupied level (ev): -8.7337
! total energy = -42.17071621 Ry
estimated scf accuracy < 1.7E-16 Ry
convergence has been achieved in 17 iterations
charge density from previous step
BEGIN: HARTREE & KOHN
check_charge 4.0000000000000000
check_charge 3.9999999999999858
check_charge 4.0000000000000009
hartree_curr : 0.02s CPU 0.02s WALL ( 1 calls)
HARTREE CURRENT CALCULATED
xc_current : 0.01s CPU 0.01s WALL ( 1 calls)
X-C CURRENT CALCULATED
charge density from previous step
project : 0.12s CPU 0.14s WALL ( 1 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 1 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 1 calls)
KOHN POLARIZATION 1 COMPLETED
project : 0.25s CPU 0.28s WALL ( 2 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 2 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 2 calls)
KOHN POLARIZATION 2 COMPLETED
project : 0.36s CPU 0.41s WALL ( 3 calls)
kohn-first : 0.00s CPU 0.00s WALL ( 3 calls)
kohn-second : 0.00s CPU 0.00s WALL ( 3 calls)
KOHN POLARIZATION 3 COMPLETED
kohn_current : 0.41s CPU 0.48s WALL ( 1 calls)
KOHN CURRENT CALCULATED
total energy current: -0.408588004028E+00 -0.408588004468E+00 -0.408587987687E+00
center of mass velocity of type 1: 0.200000000000E-01 0.200000000000E-01 0.200000000000E-01
Finished reading trajectory at step 0
init_run : 0.11s CPU 0.13s WALL ( 1 calls)
electrons : 3.33s CPU 4.07s WALL ( 3 calls)
update_pot : 0.18s CPU 0.23s WALL ( 5 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.96s CPU 1.07s WALL ( 55 calls)
sum_band : 0.35s CPU 0.40s WALL ( 57 calls)
v_of_rho : 1.97s CPU 2.49s WALL ( 60 calls)
mix_rho : 0.24s CPU 0.33s WALL ( 55 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 116 calls)
regterg : 0.91s CPU 1.02s WALL ( 55 calls)
Called by *egterg:
rdiaghg : 0.00s CPU 0.01s WALL ( 179 calls)
h_psi : 1.15s CPU 1.29s WALL ( 244 calls)
g_psi : 0.00s CPU 0.00s WALL ( 127 calls)
Called by h_psi:
h_psi:calbec : 0.05s CPU 0.05s WALL ( 244 calls)
vloc_psi : 1.07s CPU 1.21s WALL ( 244 calls)
add_vuspsi : 0.02s CPU 0.03s WALL ( 244 calls)
General routines
calbec : 0.06s CPU 0.07s WALL ( 327 calls)
fft : 0.74s CPU 0.87s WALL ( 480 calls)
ffts : 0.10s CPU 0.11s WALL ( 64 calls)
fftw : 1.12s CPU 1.26s WALL ( 1086 calls)
Parallel routines
PWSCF : 4.22s CPU 5.08s WALL
This run was terminated on: 22:22:36 19May2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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