CASINO v3.1.24 (August 2026)
Running on vladimir-kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Вт 25 авг 2026 14:13:35 +07
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                              Quantum Monte Carlo
                          CASINO v3.1.24 (August 2026)

    Main Authors : R.J. Needs, M.D. Towler, N.D. Drummond, and P. Lopez Rios

       Required citation in publications arising from the use of CASINO:
     R.J. Needs, M.D. Towler, N.D. Drummond, P. Lopez Rios, and J.R. Trail,
                       J. Chem. Phys. 152, 154106 (2020).
                       https://doi.org/10.1063/1.5144288

                 CASINO web page: https://vallico.net/casinoqmc

                      Current contact: mdt26 at cantab.net

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 Started 2026/08/25 14:13:35.395

 Running in parallel using 4 MPI processes.

 Warning : [CHECK_INPUT_PARAMETERS] The number of configurations written out
 in VMC configuration generation is significantly different to the DMC target
 population.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  5
 NED (num down spin electrons)            :  5
 RUNTYPE (type of run)                    :  vmc_dmc
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  slater-type
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 USE_DETLA (DLA approx. to NL PP)         :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  4
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/DMC input parameters
 ========================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  1024
 VMC_NCONFIG_WRITE (num configs to write) :  1024
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  1
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 DMC_TARGET_WEIGHT                        :  256.00
 DMC_MD                                   :  F
 DMC_EQUIL_NSTEP (num equil steps)        :  2000
 DMC_EQUIL_NBLOCK (num blocks)            :  1
 DMC_STATS_NSTEP (num stats steps)        :  4000
 DMC_STATS_NBLOCK (num blocks)            :  5
 DMC_DECORR_PERIOD (length of inner loop) :  1
 DMC_AVE_PERIOD (hist reduction factor)   :  1
 DMC_TRIP_WEIGHT (catastrophe thres)      :  0.00
 EBEST_AV_WINDOW (running av for energy)  :  25
 DMC_METHOD (choice of DMC algorithm)     :  1
 DMC_REWEIGHT_CONF (Update weights)       :  F
 DMC_SPACEWARPING (adjust e to new wfn)   :  F
 REDIST_GRP_SIZE (size of redist groups)  :  500
 DTDMC (DMC time step)                    :  3.33300E-03
 TPDMC (DMC T_p parameter)                :  0
 CEREFDMC (constant for EREF [DMC])       :  1.000
 LIMDMC (limit type for drift vel/energy) :  4 [ZSGMA, PRB 93 241118(R) (2016)]
 NUCLEUS_GF_MODS (DMC GF mods for nuclei) :  T
 ALPHALIMIT                               :  0.200
 DMC_DTEFF_METHOD (eff time step method)  :  1 [Weighted average of diff^2]
 DMC_EREF_METHOD (reference-energy method):  1 [Std reference-energy method]
 IACCUM (flag for statistics run [DMC])   :  T
 IBRAN (flag to enable branching [DMC])   :  T
 LWDMC (flag for enabling weighted DMC)   :  F
 LWDMC_FIXPOP (fixed population LWDMC)    :  F
 DMC_NORM_CONSERVE                        :  F
 DMC_POPRENORM (renormalize config popn)  :  F
 GROWTH_ESTIMATOR (calc growth estimator) :  F
 USE_TMOVE                                :  F
 FUTURE_WALKING                           :  F
 SMALL_TRANSFER (redist. transf. size)    :  F
 ORBBUF (orbital buffering)               :  T
 JASBUF (Jastrow buffering)               :  T
 MAKEMOVIE                                :  F
 FORCES                                   :  F

 Particles
 =========
 Particle name                 Charge        Mass         Spin   Type
 -------------------------------------------------------------------------
 1: Spin-up electron          -1.00000       1.0000000     0.5   Fermion
 2: Spin-down electron        -1.00000       1.0000000    -0.5   Fermion
 -------------------------------------------------------------------------

 Number of diffusion types : 1

 Single-particle groupings
 -------------------------
 Spin dep. 0 : (1,2) [F] [E]
 Spin dep. 1 : (1) (2)

 NB, partitions defining spin-[F]amilies and [E]quivalent particles flagged.

 Particle-pair groupings
 -----------------------
 Spin-pair dep. 0 : (1-1,1-2,2-2)
 Spin-pair dep. 1 : (1-1,2-2) (1-2)
 Spin-pair dep. 2 : (1-1) (1-2) (2-2)

 Initialize random number generator
 ==================================
 Generator                                 :  RANLUX
 RANLUX luxury level                       :  3
 p value                                   :  223
 Value of random seed on MPI process 0     :  314159265

 Initialized from standard internal seed.

 Reading correlation.data
 ========================
 Header:
   No title given.
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.

 No multideterminant/excitation data supplied.
 Using ground state defined in xwfn.data file.

 Reading STO wave function and associated data
 =============================================

 Title: Ne

 Generated by                              :  ADF
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes
 Total number of electrons                 :  10

 Basis set information

 Number of STO centres                     :  1
 Number of shells                          :  13
 First shell on centre:
    1   14
 Number of shells on centre:
   13
 Number of basis fns                       :  23
 Single determinant :

 Det 1 spin 1           : ground state
 Det 1 spin 2           : ground state
 Det 1 coefficient      : 1.00000000

 Pseudopotentials
 ================
 No pseudopotential for Ne - treating as all-electron.

 Geometry derived from information in stowfn.data
 ==============================================

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1  10   1         0.00000000     0.00000000     0.00000000


 STO data setup
 ==============
 STO data setup complete.

 Expectation values
 ==================
 None requested.

 Interactions
 ============
 Interaction type: Coulomb
 System is aperiodic. Using 1/r only.

 Jastrow factor
 ==============
 Reading Jastrow factor from correlation.data file.

 Title: Ne atom

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  8
   Spin dependence                  :  1
   Cutoff             (optimizable) :  4.140435110731060E+00
   alpha_0,1          (optimizable) :  2.827471725202535E-03
   alpha_2,1          (optimizable) :  1.946211855207492E-03
   alpha_3,1          (optimizable) : -2.941218764358808E-03
   alpha_4,1          (optimizable) :  2.412615273548714E-03
   alpha_5,1          (optimizable) : -1.009120722179879E-03
   alpha_6,1          (optimizable) :  2.819124919763539E-04
   alpha_7,1          (optimizable) : -5.896144013926091E-05
   alpha_8,1          (optimizable) :  6.493837831057876E-06
   alpha_0,2          (optimizable) :  5.337155563407912E-03
   alpha_2,2          (optimizable) :  2.145477539092479E-03
   alpha_3,2          (optimizable) : -6.568690471232843E-03
   alpha_4,2          (optimizable) :  8.351299463075040E-03
   alpha_5,2          (optimizable) : -5.429162136251313E-03
   alpha_6,2          (optimizable) :  1.940893438786399E-03
   alpha_7,2          (optimizable) : -3.735867641454299E-04
   alpha_8,2          (optimizable) :  3.244551797497662E-05
   No. of parameters in set         :  16
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  1
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  1
   The atoms are:
    1
   Electron-nucleus cusp not imposed in Jastrow Chi term
   Expansion order (N_chi)          :  8
   Spin dependence                  :  0
   Cutoff             (optimizable) :  4.306968172198721E+00
   beta_0,1,1         (optimizable) : -5.953759780844995E-02
   beta_2,1,1         (optimizable) :  3.472345256660376E-03
   beta_3,1,1         (optimizable) : -1.374214818157314E-02
   beta_4,1,1         (optimizable) :  3.379397207365716E-02
   beta_5,1,1         (optimizable) : -3.356084141710974E-02
   beta_6,1,1         (optimizable) :  1.632338347993676E-02
   beta_7,1,1         (optimizable) : -3.663037372113947E-03
   beta_8,1,1         (optimizable) :  3.041262339331923E-04
   No. of parameters in set         :  8
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  1
  SET 1:
   Number of atoms in set           :  1
   The atoms are:
    1
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  3
   Expansion order (N_f_ee)         :  3
   Spin dependence                  :  1
   Cutoff             (optimizable) :  3.811173851984172E+00
   gamma_1,1,0,1,1    (optimizable) : -7.691971767921722E-05
   gamma_2,1,0,1,1    (optimizable) : -1.836072268128455E-04
   gamma_3,1,0,1,1    (optimizable) : -1.543580346436612E-04
   gamma_2,2,0,1,1    (optimizable) :  3.701937240916977E-04
   gamma_3,2,0,1,1    (optimizable) : -1.579366270044720E-04
   gamma_3,3,0,1,1    (optimizable) :  9.305589779220907E-05
   gamma_1,1,1,1,1    (optimizable) :  9.838101212535606E-05
   gamma_2,2,1,1,1    (optimizable) : -5.150099919030541E-04
   gamma_0,0,2,1,1    (optimizable) : -3.884211346759976E-05
   gamma_1,0,2,1,1    (optimizable) : -3.700194178381944E-05
   gamma_2,0,2,1,1    (optimizable) :  2.499084091790619E-04
   gamma_1,1,2,1,1    (optimizable) :  3.814633855913519E-05
   gamma_2,1,2,1,1    (optimizable) : -5.215630612439899E-04
   gamma_3,1,2,1,1    (optimizable) : -8.781467663994776E-06
   gamma_2,2,2,1,1    (optimizable) :  6.886293326699144E-04
   gamma_3,2,2,1,1    (optimizable) : -7.627191322412958E-05
   gamma_3,3,2,1,1    (optimizable) : -3.923376010525675E-06
   gamma_0,0,3,1,1    (optimizable) :  4.003264002541782E-05
   gamma_1,0,3,1,1    (optimizable) : -4.647126618004283E-05
   gamma_2,0,3,1,1    (optimizable) : -5.477867334103131E-05
   gamma_1,1,3,1,1    (optimizable) :  1.588376384509930E-04
   gamma_2,1,3,1,1    (optimizable) :  3.517951086145764E-05
   gamma_3,1,3,1,1    (optimizable) : -1.798778434794936E-06
   gamma_2,2,3,1,1    (optimizable) : -1.209536868209448E-04
   gamma_3,2,3,1,1    (optimizable) :  2.226861368417076E-05
   gamma_3,3,3,1,1    (optimizable) : -1.791622466826676E-06
   gamma_1,1,0,2,1    (optimizable) : -1.037917445133296E-04
   gamma_2,1,0,2,1    (optimizable) : -8.352169129666456E-04
   gamma_3,1,0,2,1    (optimizable) :  5.855496381903058E-04
   gamma_2,2,0,2,1    (optimizable) :  1.141966845846312E-03
   gamma_3,2,0,2,1    (optimizable) : -6.473370112924621E-04
   gamma_3,3,0,2,1    (optimizable) :  2.057519158455753E-04
   gamma_1,1,1,2,1    (optimizable) :  7.460415404280798E-04
   gamma_2,2,1,2,1    (optimizable) :  6.082599509330671E-04
   gamma_0,0,2,2,1    (optimizable) : -2.843577845529279E-04
   gamma_1,0,2,2,1    (optimizable) :  3.414843857992722E-05
   gamma_2,0,2,2,1    (optimizable) :  4.020159132843355E-04
   gamma_1,1,2,2,1    (optimizable) : -1.053706040496365E-04
   gamma_2,1,2,2,1    (optimizable) : -2.444685623644986E-04
   gamma_3,1,2,2,1    (optimizable) :  1.837338792419293E-04
   gamma_2,2,2,2,1    (optimizable) : -3.421572284898288E-04
   gamma_3,2,2,2,1    (optimizable) :  1.445371923856124E-04
   gamma_3,3,2,2,1    (optimizable) : -8.119586682565785E-05
   gamma_0,0,3,2,1    (optimizable) :  3.460265942428535E-04
   gamma_1,0,3,2,1    (optimizable) : -4.149622632743603E-04
   gamma_2,0,3,2,1    (optimizable) :  9.888414851375727E-05
   gamma_1,1,3,2,1    (optimizable) :  6.497314390579590E-04
   gamma_2,1,3,2,1    (optimizable) : -2.282307300727840E-04
   gamma_3,1,3,2,1    (optimizable) :  6.517096222534714E-06
   gamma_2,2,3,2,1    (optimizable) :  1.697018343947348E-04
   gamma_3,2,3,2,1    (optimizable) : -4.491930601659716E-05
   gamma_3,3,3,2,1    (optimizable) :  2.057412000162371E-05
   No. of parameters in set         :  52
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

 Imposed symmetry and no-cusp constraints on gamma array.
 Checked that gamma array satisfies its constraints.
 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.


 Setup complete.

 Time taken in setup    : : :        0.0200 s

 ======================================================
 PERFORMING A VMC CONFIGURATION-GENERATION CALCULATION.
 ======================================================


 BEGIN VMC CALCULATION
 =====================

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  6.3734E-02
 Done. [total CPU time: 0s]

 Kinetic energy check performed.
  Slater determinants - gradient: optimal, Laplacian: optimal.
  Jastrow factor - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

 =========================================================================
 In block : 1

 Acceptance ratio <level 1>        (%)  =  52.2852
 Acceptance ratio <levels 1-2>     (%)  =  50.3223
 Diffusion constant           (Bohr^2)  = 7.8517E-02
 Correlation time              (steps)  = 6.5416E+00 +- 3.7667E+00
 Efficiency               (au^-2 s^-1)  = 1.0509E+04
 No. of VMC steps per MPI process       = 256

  Block average energies (au)

  Total energy                       (au) =        -129.000957399218
  Standard error                        +/-           0.036751472685

  Kinetic energy KEI (used in Total) (au) =         122.722074305554
  Standard error                        +/-           2.572629948710

  Kinetic energy TI                  (au) =         123.279729822010
  Standard error                        +/-           1.604839897205

  Kinetic energy FISQ                (au) =         123.837385338465
  Standard error                        +/-           1.883261114695

  Potential energy                   (au) =        -251.723031704772
  Standard error                        +/-           2.574265783897

  e-e interaction                    (au) =          56.497353588493
  Standard error                        +/-           0.446056632186

  e-n interaction                    (au) =        -308.220385293265
  Standard error                        +/-           2.854038707121

  Variance of local energy           (au) =           1.489618792883
  Standard error                        +/-           0.122295862407

  Maximum distance from origin       (au) =           3.609294928944


 Time taken in block    : : :        0.0100 s

 =========================================================================
 FINAL RESULT:

  VMC energy (au)    Standard error      Correction for serial correlation

 -129.000957399218 +/- 0.036751472685      No correction
 -129.000957399218 +/- 0.093997478084      Correlation time method
 -129.000957399218 +/- 0.061092145074      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:   -129.000957399218 +/-       0.061092145074
    stderr:      0.061092145074 +/-       0.011153848648
    errfac:      1.662304680899 +/-       0.303493923725
    N_corr:      2.763256852139 +/-       1.008998740065
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   3.675147E-02   1.627383E-03
            2   4.432652E-02   2.781293E-03
            4   5.370651E-02   4.784556E-03
            8   6.241179E-02   7.926305E-03
           16   6.109215E-02   1.115385E-02  *** BEST ***
           32   4.287066E-02   1.145767E-02
           64   5.294277E-02   2.161380E-02
          128   6.028570E-02   4.262843E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 1.489618792883

 =========================================================================


 *     *     *     *     *     *     *     *     *     *     *     *

 ===========================================
 PERFORMING A DMC EQUILIBRATION CALCULATION.
 ===========================================


 BEGIN DMC CALCULATION
 =====================

 Random number generator reset to state in config.in.

 EBEST = -129.15768930564900 (au/prim cell inc. N-N)
 EREF  = -129.15768930564900

 =========================================================================
 In block : 1

 Number of moves in block                 : 2000
 Load-balancing efficiency (%)            : 99.398
 Number of config transfers               : 394
 Acceptance ratio (%)                     : 98.668
 New best estimate of DMC energy (au)     : -128.85799266
 Max no of attempts before accept move    : 6
 Maximum distance from origin (au)        : 6.13634952

 Time taken in block    : : :        9.4200 s


 *     *     *     *     *     *     *     *     *     *     *     *

 =====================================================
 PERFORMING A DMC STATISTICS-ACCUMULATION CALCULATION.
 =====================================================


 BEGIN DMC CALCULATION
 =====================

 Random number generator reset to state in config.in.

 EBEST = -128.85799266176119 (au/prim cell inc. N-N)
 EREF  = -128.84222282833076

 Number of previous DMC stats accumulation moves : 0

 =========================================================================
 In block : 1

 Number of moves in block                 : 800
 Load-balancing efficiency (%)            : 99.421
 Number of config transfers               : 178
 Acceptance ratio (%)                     : 98.653
 New best estimate of DMC energy (au)     : -128.92192727
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.00326001
 Maximum distance from origin (au)        : 4.86120787

 Time taken in block    : : :        4.0900 s

 =========================================================================
 In block : 2

 Number of moves in block                 : 800
 Load-balancing efficiency (%)            : 99.375
 Number of config transfers               : 183
 Acceptance ratio (%)                     : 98.701
 New best estimate of DMC energy (au)     : -128.92386087
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00326026
 Maximum distance from origin (au)        : 4.56608140

 Time taken in block    : : :        3.9800 s

 =========================================================================
 In block : 3

 Number of moves in block                 : 800
 Load-balancing efficiency (%)            : 99.440
 Number of config transfers               : 176
 Acceptance ratio (%)                     : 98.687
 New best estimate of DMC energy (au)     : -128.92580233
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00326044
 Maximum distance from origin (au)        : 4.62548310

 Time taken in block    : : :        5.8800 s

 =========================================================================
 In block : 4

 Number of moves in block                 : 800
 Load-balancing efficiency (%)            : 99.388
 Number of config transfers               : 183
 Acceptance ratio (%)                     : 98.642
 New best estimate of DMC energy (au)     : -128.92587689
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00326042
 Maximum distance from origin (au)        : 5.05355144

 Time taken in block    : : :        5.9800 s

 =========================================================================
 In block : 5

 Number of moves in block                 : 800
 Load-balancing efficiency (%)            : 99.410
 Number of config transfers               : 188
 Acceptance ratio (%)                     : 98.717
 New best estimate of DMC energy (au)     : -128.92683283
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00326060
 Maximum distance from origin (au)        : 5.32270817

 Time taken in block    : : :        4.6700 s


 Mixed estimators of the energies at the end of the run
 ------------------------------------------------------
 [All energies given in (au)]
 Bad reblock convergence for ETOT. Too few data points? Standard error in
 standard error larger than 10%.

 Total energy                 =     -128.926832834616 +/-        0.002513856456
 Kinetic energy (TI)          =      128.990321886049 +/-        0.170069182748
 Kinetic energy (KEI)         =      129.289864631001 +/-        0.254743099378
 Kinetic energy (FISQ)        =      128.690779141095 +/-        0.215448514435
 e-e interac. (Ewald/Coulomb) =       53.250901291622 +/-        0.090347913012
 e-i interaction (local)      =     -311.467598757240 +/-        0.286649731383

 Dump of raw reblock data
 ------------------------
 Number of data points collected = 4000
 Dumping reblock data for energy:
      mean:   -128.926832834616 +/-       0.002513856456
    stderr:      0.002513856456 +/-       0.000323193627
    errfac:      2.126612672500 +/-       0.273407680306
    N_corr:      4.522481458840 +/-       1.162864475395
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.182094E-03   1.321787E-05
            2   1.462299E-03   2.312676E-05
            4   1.782052E-03   3.986783E-05
            8   2.137996E-03   6.767709E-05
           16   2.533481E-03   1.135280E-04
           32   2.877499E-03   1.827214E-04
           64   3.047727E-03   2.748043E-04
          128   2.513856E-03   3.231936E-04  *** BEST ***
          256   2.354103E-03   4.352738E-04
          512   1.841074E-03   4.987731E-04
         1024   2.043665E-03   8.476729E-04
   ------------------------------------------------------

 Analysis of statistical efficiency -- see PRB 81, 035119 (2010).
 ------------------------------------------------------------------
 Int corr length (steps)      =        4.522481458840 +/-        1.162864475395
 DMC time step (au)           =        0.003333000000
 Int correlation time (au)    =        0.015073430702 +/-        0.003875827296
 Var of loc en (au / simcell) =        1.372224843526 +/-        0.004131755233
 Std dev of local energy      =        1.171420011578
 Number of steps of accum data=     4000.000000000000
 Effective number of steps    =     3998.129683338958
 Target weight                =      256.000000000000
 Average population           =      252.606750000000 +/-        0.086651030631
 Effective population         =      249.536032972309
 Stat inefficiency (est)      =        1.007069119951 +/-        0.001834770635
 Stat inefficiency (measured) =        1.012779260359

 =========================================================================

 Total CASINO CPU time  : : :       34.1900 s
 Total CASINO real time : : :       34.8990 s


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2026/08/25 14:14:10.294

Job finished: Вт 25 авг 2026 14:14:10 +07
