CASINO v2.13.1225 [Mike Towler] (19 November 2025)
Running on vladimir-Kubuntu [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Чт 20 ноя 2025 21:30:17 +07
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                              Quantum Monte Carlo
               CASINO v2.13.1225 [Mike Towler] (19 November 2025)

    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

 ------------------------------------------------------------------------------
 Started 2025/11/20 21:30:18.421

 Running in parallel using 8 MPI processes.

 Warning : [CHECK_INPUT_PARAMETERS] If you optimize the backflow function it
 is highly recommended that you also optimize the Jastrow factor.  Set both
 OPT_JASTROW and OPT_BACKFLOW to T in the input file.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  5
 NED (num down spin electrons)            :  5
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  numerical
 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)      :  T
 DBARRC (DBAR recalculation period)       :  100000
 USE_ORBMODS (use orbital modifications)  :  T
 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)      :  8
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/optimization input parameters
 =================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  3
 DTVMC (VMC time step)                    :  8.0000E-02
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  100
 VMC_NCONFIG_WRITE (num configs to write) :  100
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  2000
 VMC_DECORR_PERIOD (length of inner loop) :  5
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  1
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  F
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  T
 OPT_FIXNL (fix nonlocal energy)          :  T
 OPT_MAXITER (max num iterations)         :  2
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 VM_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_USE_E_GUESS (use guess energy)        :  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:
   Please insert a title.
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.
 A backflow function is present in correlation.data.
 An orbital modifications data block is present in correlation.data.

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

 Reading atomic wave function and associated data
 ================================================

 Atomic wave function:
   Num. orbitals in basis   : 3
   Num. radial coefficients : 301
   Max radius               : 471.42 a.u.

   Orbital spin  n  l
   ------------------
       1     -   1  0
       2     -   2  0
       3     -   2  1


 Atomic orbital modification functions
 =====================================
 Reading orbital modifications from correlation.data file.

 Title: My atomic-orbital modification functions
 Spin dependence: 0
 Number of modification functions: 3
 Orbital modification no. 1:
  n quantum number                  :  1
  l quantum number                  :  0
  Expansion order                   :  2
  A_1,1                     (fixed) :  2.223767346722710E+01
  B_1,1                     (fixed) :  2.343878087627260E+00
  c_0,1,1                   (fixed) : -2.019246953298790E-01
  c_2,1,1             (optimizable) : -1.276639062025480E+00
  There are 4 parameters in this mod. fn., including A and B.
 Orbital modification no. 2:
  n quantum number                  :  2
  l quantum number                  :  0
  Expansion order                   :  2
  A_2,1               (optimizable) :  4.915812766213080E+00
  B_2,1               (optimizable) :  4.190189403882500E-01
  c_0,2,1             (optimizable) : -1.940440596060330E-01
  c_2,2,1             (optimizable) : -3.037424033461200E+00
  There are 4 parameters in this mod. fn., including A and B.
 Orbital modification no. 3:
  n quantum number                  :  2
  l quantum number                  :  1
  Expansion order                   :  1
  A_3,1               (optimizable) :  4.311907011596820E+00
  B_3,1                     (fixed) :  5.664318584563000E-01
  c_0,3,1                   (fixed) : -2.472558928413900E-01
  c_1,3,1                   (fixed) :  1.352965114104780E+00
  There are 4 parameters in this mod. fn., including A and B.
 Finished reading atomic orbital modifications from correlation.data.
 In total, there are 12 parameters in the modification functions.

 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 awfn.data
 ==============================================

 Simulation cell : Finite (atomic/molecular geometry)

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


 Atomic configuration
 ====================
 Det   Elec. Spin n  l  m  idx
 -----------------------------
    1    1   1    1  0  0   1
    1    2   1    2  0  0   2
    1    3   1    2  1 -1   3
    1    4   1    2  1  0   3
    1    5   1    2  1  1   3
    1    1   2    1  0  0   1
    1    2   2    2  0  0   2
    1    3   2    2  1 -1   3
    1    4   2    2  1  0   3
    1    5   2    2  1  1   3

 Test gradient, Laplacian and second derivatives of orbitals
 ===========================================================
 [Turn off by setting "checkwfn : F" in the input file]


 The orbitals have passed the numerical derivatives test.

 (The test results on slave processes are being written to their respective
 output files, which will be appended to the main output file at the end of
 the run by the "runqmc" script.)

 Initial step size for gradients     : 0.10000000
 Final step size for gradients       : 0.05900000
 Number of adjustments to step size  : 1
 Fractional tolerance for gradients  : 0.01000000
 Average abs. diff. of gradients     : 0.00005034
 Average abs. fractional difference  : 0.00026174
 Number of zeroes encountered        : 0

 Initial step size for Laplacians    : 0.10000000
 Final step size for Laplacians      : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for Laplacians : 0.01000000
 Average abs. diff. of Laplacians    : 0.00221710
 Average abs. fractional difference  : 0.00254927
 Number of zeroes encountered        : 0

 Init. step size for 2nd derivatives : 0.10000000
 Final step size for derivatives     : 0.00714924
 Number of adjustments to step size  : 5
 Frac. tolerance for 2nd derivatives : 0.01000000
 Average abs. diff. of -
  d^2 Phi/dx dx                      : 0.00008548
  d^2 Phi/dy dy                      : 0.00015270
  d^2 Phi/dz dz                      : 0.00008151
  d^2 Phi/dx dy                      : 0.00025879
  d^2 Phi/dx dz                      : 0.00019569
  d^2 Phi/dy dz                      : 0.00018817
 Average abs. fractional difference -
  d^2 Phi/dx dx                      : 0.00004569
  d^2 Phi/dy dy                      : 0.00010693
  d^2 Phi/dz dz                      : 0.00007015
  d^2 Phi/dx dy                      : 0.00030860
  d^2 Phi/dx dz                      : 0.00312201
  d^2 Phi/dy dz                      : 0.00081350
 Number of zeroes encountered -
  d^2 Phi/dx dx                      : 0
  d^2 Phi/dy dy                      : 0
  d^2 Phi/dz dz                      : 0
  d^2 Phi/dx dy                      : 0
  d^2 Phi/dx dz                      : 0
  d^2 Phi/dy dz                      : 0

 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: Neon atom (numerical basis)

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  3
   Spin dependence                  :  1
   Cutoff                   (fixed) :  1.508622437371610E+00
   alpha_0,1          (optimizable) :  2.966717360561760E-02
   alpha_2,1          (optimizable) :  3.941834993505280E-02
   alpha_3,1          (optimizable) :  2.638575523268560E-03
   alpha_0,2                (fixed) :  3.422325242043900E-02
   alpha_2,2                (fixed) :  1.211308656749530E-01
   alpha_3,2                (fixed) : -6.992803381556140E-02
   No. of parameters in set         :  6
   (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)          :  2
   Spin dependence                  :  0
   Cutoff                   (fixed) :  2.105706026441040E+00
   beta_0,1,1         (optimizable) : -7.954968567913929E-03
   beta_2,1,1         (optimizable) :  9.773229238767750E-02
   No. of parameters in set         :  2
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

 Polynomials constructed.
 Checked that cusp and cutoff conditions are satisfied.

 Finished Jastrow setup.

 Backflow setup
 ==============
 Reading correlation.data file.

 Backflow function:
  Title:  AE Neon
  Truncation order       :  3
  Discontinuities        :  None

  Eta term:
   Expansion order       :  2
   Spin dependence       :  1
   Cutoff for s=1  (opt) :  0.931243458552
   Cutoff for s=2  (opt) :  3.889889753165
   No. of free params    :  5 + 2 cut-off lengths
   c_0,1         (fixed) : -0.326075143574
   c_2,1         (fixed) :  0.653610371171
   c_0,2   (optimizable) : -0.696407703149
   c_1,2   (optimizable) :  0.372807157437
   c_2,2   (optimizable) : -0.143776421634

  Mu term:
   Number of sets        :  1
   Set 1
    Atoms in set         :  1
    The atoms are        :  1
    Type of cusp conds.  :  AE with cusp
    Expansion order      :  2
    Spin dependence      :  0
    Cutoff (optimizable) :  5.082160192939
    No. of free params   :  1 + cut-off length
    mu_2,1 (optimizable) :  0.162834286919
   Completeness of mu    :  All atoms included

  Phi term:
   Number of sets        :  1
   Set 1
    Atoms in set         :  1
    The atoms are        :  1
    Type of cusp conds.  :  AE with cusp
    Irrotational constr. :  Applied
    Expansion order e-N  :  2
    Expansion order e-e  :  2
    Spin dependence      :  0
    Cutoff (optimizable) :  5.199962050540
    No. of free params   :  2 + cut-off length
    theta_2,1,0,1  (opt) : -0.014557899600
    theta_2,2,0,1  (opt) :  0.023248276254
   Completeness of Phi   :  All atoms included

  AE cutoffs:
   Nucleus 1 in set      :  1
   Total number of sets  :  1
   Cutoff_1 (optimizable):  9.388214563794

 Finished reading backflow functions from correlation.data.

 Allocated work arrays, using 5.80 KiB.
 Imposed e-e cusps, e-N cusps and irrotational-backflow constraints
 and checked them.
 Will apply cut-offs around AE atoms.

 Finished backflow setup.


 Setup complete.

 Time taken in setup    : : :        0.0200 s

 Writing parameters to correlation.out.0.

 =========================================================
 PERFORMING VMC CONFIGURATION-GENERATION CALCULATION No. 1
 =========================================================


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

 Running VMC equilibration (2000 moves).

--Output from node #1--


 The orbitals have passed the numerical derivatives test.

 Initial step size for gradients     : 0.10000000
 Final step size for gradients       : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for gradients  : 0.01000000
 Average abs. diff. of gradients     : 0.00002292
 Average abs. fractional difference  : 0.00010209
 Number of zeroes encountered        : 0

 Initial step size for Laplacians    : 0.10000000
 Final step size for Laplacians      : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for Laplacians : 0.01000000
 Average abs. diff. of Laplacians    : 0.00004960
 Average abs. fractional difference  : 0.00073332
 Number of zeroes encountered        : 0

 Init. step size for 2nd derivatives : 0.10000000
 Final step size for derivatives     : 0.02053790
 Number of adjustments to step size  : 3
 Frac. tolerance for 2nd derivatives : 0.01000000
 Average abs. diff. of -
  d^2 Phi/dx dx                      : 0.00008610
  d^2 Phi/dy dy                      : 0.00004510
  d^2 Phi/dz dz                      : 0.00008362
  d^2 Phi/dx dy                      : 0.00017646
  d^2 Phi/dx dz                      : 0.00012720
  d^2 Phi/dy dz                      : 0.00011175
 Average abs. fractional difference -
  d^2 Phi/dx dx                      : 0.00029910
  d^2 Phi/dy dy                      : 0.00104270
  d^2 Phi/dz dz                      : 0.00023131
  d^2 Phi/dx dy                      : 0.00079333
  d^2 Phi/dx dz                      : 0.00023005
  d^2 Phi/dy dz                      : 0.00041307
 Number of zeroes encountered -
  d^2 Phi/dx dx                      : 0
  d^2 Phi/dy dy                      : 0
  d^2 Phi/dz dz                      : 0
  d^2 Phi/dx dy                      : 0
  d^2 Phi/dx dz                      : 0
  d^2 Phi/dy dz                      : 0



--Output from node #2--


 The orbitals have passed the numerical derivatives test.

 Initial step size for gradients     : 0.10000000
 Final step size for gradients       : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for gradients  : 0.01000000
 Average abs. diff. of gradients     : 0.00001376
 Average abs. fractional difference  : 0.00010634
 Number of zeroes encountered        : 0

 Initial step size for Laplacians    : 0.10000000
 Final step size for Laplacians      : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for Laplacians : 0.01000000
 Average abs. diff. of Laplacians    : 0.00002352
 Average abs. fractional difference  : 0.00026342
 Number of zeroes encountered        : 0

 Init. step size for 2nd derivatives : 0.10000000
 Final step size for derivatives     : 0.03481000
 Number of adjustments to step size  : 2
 Frac. tolerance for 2nd derivatives : 0.01000000
 Average abs. diff. of -
  d^2 Phi/dx dx                      : 0.00010117
  d^2 Phi/dy dy                      : 0.00013603
  d^2 Phi/dz dz                      : 0.00012999
  d^2 Phi/dx dy                      : 0.00017696
  d^2 Phi/dx dz                      : 0.00031773
  d^2 Phi/dy dz                      : 0.00019092
 Average abs. fractional difference -
  d^2 Phi/dx dx                      : 0.00270842
  d^2 Phi/dy dy                      : 0.00174139
  d^2 Phi/dz dz                      : 0.00083735
  d^2 Phi/dx dy                      : 0.00098712
  d^2 Phi/dx dz                      : 0.00213588
  d^2 Phi/dy dz                      : 0.00045224
 Number of zeroes encountered -
  d^2 Phi/dx dx                      : 0
  d^2 Phi/dy dy                      : 0
  d^2 Phi/dz dz                      : 0
  d^2 Phi/dx dy                      : 0
  d^2 Phi/dx dz                      : 0
  d^2 Phi/dy dz                      : 0



--Output from node #3--


 The orbitals have passed the numerical derivatives test.

 Initial step size for gradients     : 0.10000000
 Final step size for gradients       : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for gradients  : 0.01000000
 Average abs. diff. of gradients     : 0.00011223
 Average abs. fractional difference  : 0.00034832
 Number of zeroes encountered        : 0

 Initial step size for Laplacians    : 0.10000000
 Final step size for Laplacians      : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for Laplacians : 0.01000000
 Average abs. diff. of Laplacians    : 0.00046766
 Average abs. fractional difference  : 0.00084901
 Number of zeroes encountered        : 0

 Init. step size for 2nd derivatives : 0.10000000
 Final step size for derivatives     : 0.03481000
 Number of adjustments to step size  : 2
 Frac. tolerance for 2nd derivatives : 0.01000000
 Average abs. diff. of -
  d^2 Phi/dx dx                      : 0.00058143
  d^2 Phi/dy dy                      : 0.00101379
  d^2 Phi/dz dz                      : 0.00103649
  d^2 Phi/dx dy                      : 0.00151253
  d^2 Phi/dx dz                      : 0.00230571
  d^2 Phi/dy dz                      : 0.00171315
 Average abs. fractional difference -
  d^2 Phi/dx dx                      : 0.00220175
  d^2 Phi/dy dy                      : 0.00117429
  d^2 Phi/dz dz                      : 0.00116633
  d^2 Phi/dx dy                      : 0.00187876
  d^2 Phi/dx dz                      : 0.00364835
  d^2 Phi/dy dz                      : 0.00134930
 Number of zeroes encountered -
  d^2 Phi/dx dx                      : 0
  d^2 Phi/dy dy                      : 0
  d^2 Phi/dz dz                      : 0
  d^2 Phi/dx dy                      : 0
  d^2 Phi/dx dz                      : 0
  d^2 Phi/dy dz                      : 0



--Output from node #4--


 The orbitals have passed the numerical derivatives test.

 Initial step size for gradients     : 0.10000000
 Final step size for gradients       : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for gradients  : 0.01000000
 Average abs. diff. of gradients     : 0.00006002
 Average abs. fractional difference  : 0.00053891
 Number of zeroes encountered        : 0

 Initial step size for Laplacians    : 0.10000000
 Final step size for Laplacians      : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for Laplacians : 0.01000000
 Average abs. diff. of Laplacians    : 0.00006159
 Average abs. fractional difference  : 0.00106245
 Number of zeroes encountered        : 0

 Init. step size for 2nd derivatives : 0.10000000
 Final step size for derivatives     : 0.02053790
 Number of adjustments to step size  : 3
 Frac. tolerance for 2nd derivatives : 0.01000000
 Average abs. diff. of -
  d^2 Phi/dx dx                      : 0.00017774
  d^2 Phi/dy dy                      : 0.00014947
  d^2 Phi/dz dz                      : 0.00016800
  d^2 Phi/dx dy                      : 0.00024421
  d^2 Phi/dx dz                      : 0.00033243
  d^2 Phi/dy dz                      : 0.00025558
 Average abs. fractional difference -
  d^2 Phi/dx dx                      : 0.00105268
  d^2 Phi/dy dy                      : 0.00047288
  d^2 Phi/dz dz                      : 0.00032265
  d^2 Phi/dx dy                      : 0.00182475
  d^2 Phi/dx dz                      : 0.00125796
  d^2 Phi/dy dz                      : 0.00179224
 Number of zeroes encountered -
  d^2 Phi/dx dx                      : 0
  d^2 Phi/dy dy                      : 0
  d^2 Phi/dz dz                      : 0
  d^2 Phi/dx dy                      : 0
  d^2 Phi/dx dz                      : 0
  d^2 Phi/dy dz                      : 0



--Output from node #5--


 The orbitals have passed the numerical derivatives test.

 Initial step size for gradients     : 0.10000000
 Final step size for gradients       : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for gradients  : 0.01000000
 Average abs. diff. of gradients     : 0.00000534
 Average abs. fractional difference  : 0.00007722
 Number of zeroes encountered        : 0

 Initial step size for Laplacians    : 0.10000000
 Final step size for Laplacians      : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for Laplacians : 0.01000000
 Average abs. diff. of Laplacians    : 0.00001084
 Average abs. fractional difference  : 0.00024706
 Number of zeroes encountered        : 0

 Init. step size for 2nd derivatives : 0.10000000
 Final step size for derivatives     : 0.03481000
 Number of adjustments to step size  : 2
 Frac. tolerance for 2nd derivatives : 0.01000000
 Average abs. diff. of -
  d^2 Phi/dx dx                      : 0.00006499
  d^2 Phi/dy dy                      : 0.00004574
  d^2 Phi/dz dz                      : 0.00005517
  d^2 Phi/dx dy                      : 0.00029393
  d^2 Phi/dx dz                      : 0.00009849
  d^2 Phi/dy dz                      : 0.00012966
 Average abs. fractional difference -
  d^2 Phi/dx dx                      : 0.00048494
  d^2 Phi/dy dy                      : 0.00049086
  d^2 Phi/dz dz                      : 0.00048970
  d^2 Phi/dx dy                      : 0.00231590
  d^2 Phi/dx dz                      : 0.00260107
  d^2 Phi/dy dz                      : 0.00302362
 Number of zeroes encountered -
  d^2 Phi/dx dx                      : 0
  d^2 Phi/dy dy                      : 0
  d^2 Phi/dz dz                      : 0
  d^2 Phi/dx dy                      : 0
  d^2 Phi/dx dz                      : 0
  d^2 Phi/dy dz                      : 0



--Output from node #6--


 The orbitals have passed the numerical derivatives test.

 Initial step size for gradients     : 0.10000000
 Final step size for gradients       : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for gradients  : 0.01000000
 Average abs. diff. of gradients     : 0.00024602
 Average abs. fractional difference  : 0.00090217
 Number of zeroes encountered        : 0

 Initial step size for Laplacians    : 0.10000000
 Final step size for Laplacians      : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for Laplacians : 0.01000000
 Average abs. diff. of Laplacians    : 0.00077463
 Average abs. fractional difference  : 0.00078949
 Number of zeroes encountered        : 0

 Init. step size for 2nd derivatives : 0.10000000
 Final step size for derivatives     : 0.03481000
 Number of adjustments to step size  : 2
 Frac. tolerance for 2nd derivatives : 0.01000000
 Average abs. diff. of -
  d^2 Phi/dx dx                      : 0.00226798
  d^2 Phi/dy dy                      : 0.00177281
  d^2 Phi/dz dz                      : 0.00159418
  d^2 Phi/dx dy                      : 0.00305545
  d^2 Phi/dx dz                      : 0.00279774
  d^2 Phi/dy dz                      : 0.00318464
 Average abs. fractional difference -
  d^2 Phi/dx dx                      : 0.00214014
  d^2 Phi/dy dy                      : 0.00101334
  d^2 Phi/dz dz                      : 0.00315031
  d^2 Phi/dx dy                      : 0.00266396
  d^2 Phi/dx dz                      : 0.00124664
  d^2 Phi/dy dz                      : 0.00524387
 Number of zeroes encountered -
  d^2 Phi/dx dx                      : 0
  d^2 Phi/dy dy                      : 0
  d^2 Phi/dz dz                      : 0
  d^2 Phi/dx dy                      : 0
  d^2 Phi/dx dz                      : 0
  d^2 Phi/dy dz                      : 0



--Output from node #7--


 The orbitals have passed the numerical derivatives test.

 Initial step size for gradients     : 0.10000000
 Final step size for gradients       : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for gradients  : 0.01000000
 Average abs. diff. of gradients     : 0.00007172
 Average abs. fractional difference  : 0.00084295
 Number of zeroes encountered        : 0

 Initial step size for Laplacians    : 0.10000000
 Final step size for Laplacians      : 0.10000000
 Number of adjustments to step size  : 0
 Fractional tolerance for Laplacians : 0.01000000
 Average abs. diff. of Laplacians    : 0.00010230
 Average abs. fractional difference  : 0.00080231
 Number of zeroes encountered        : 0

 Init. step size for 2nd derivatives : 0.10000000
 Final step size for derivatives     : 0.02053790
 Number of adjustments to step size  : 3
 Frac. tolerance for 2nd derivatives : 0.01000000
 Average abs. diff. of -
  d^2 Phi/dx dx                      : 0.00016637
  d^2 Phi/dy dy                      : 0.00020757
  d^2 Phi/dz dz                      : 0.00017772
  d^2 Phi/dx dy                      : 0.00027387
  d^2 Phi/dx dz                      : 0.00033205
  d^2 Phi/dy dz                      : 0.00030743
 Average abs. fractional difference -
  d^2 Phi/dx dx                      : 0.00070457
  d^2 Phi/dy dy                      : 0.00153465
  d^2 Phi/dz dz                      : 0.00023519
  d^2 Phi/dx dy                      : 0.00020958
  d^2 Phi/dx dz                      : 0.00107097
  d^2 Phi/dy dz                      : 0.00071815
 Number of zeroes encountered -
  d^2 Phi/dx dx                      : 0
  d^2 Phi/dy dy                      : 0
  d^2 Phi/dz dz                      : 0
  d^2 Phi/dx dy                      : 0
  d^2 Phi/dx dz                      : 0
  d^2 Phi/dy dz                      : 0



--Job's stderr--


Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7f592ad32960 in ???
#1  0x7f592ad31ac5 in ???
#2  0x7f592a92451f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x55f69c00e766 in ???
#4  0x55f69c0261d8 in ???
#5  0x55f69c077103 in ???
#6  0x55f69c1fe583 in ???
#7  0x55f69c201ccb in ???
#8  0x55f69c204201 in ???
#9  0x55f69c21bd3b in ???
#10  0x55f69c2ade96 in ???
#11  0x55f69c270e43 in ???
#12  0x55f69c275bdf in ???
#13  0x55f69bf413b6 in ???
#14  0x55f69bf74364 in ???
#15  0x55f69b9f59f7 in ???
#16  0x7f592a90bd8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#17  0x7f592a90be3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#18  0x55f69b9f5ad4 in ???
#19  0xffffffffffffffff in ???
#0  0x7f58eb96a960 in ???
#1  0x7f58eb969ac5 in ???
#2  0x7f58eb55c51f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x558dfd93e766 in ???
#4  0x558dfd9561d8 in ???
#5  0x558dfd9a7103 in ???
#6  0x558dfdb2e583 in ???
#7  0x558dfdb31ccb in ???
#8  0x558dfdb34201 in ???
#9  0x558dfdb4bd3b in ???
#10  0x558dfdbdde96 in ???
#11  0x558dfdba0e43 in ???
#12  0x558dfdba5bdf in ???
#13  0x558dfd8713b6 in ???
#14  0x558dfd8a4364 in ???
#15  0x558dfd3259f7 in ???
#16  0x7f58eb543d8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#17  0x7f58eb543e3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#18  0x558dfd325ad4 in ???
#19  0xffffffffffffffff in ???
#0  0x7fd35ce4a960 in ???
#1  0x7fd35ce49ac5 in ???
#2  0x7fd35ca3c51f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x557fb7fef766 in ???
#4  0x557fb80071d8 in ???
#5  0x557fb8058103 in ???
#6  0x557fb81df583 in ???
#7  0x557fb81e2ccb in ???
#8  0x557fb81e5201 in ???
#9  0x557fb81fcd3b in ???
#10  0x557fb828ee96 in ???
#11  0x557fb8251e43 in ???
#12  0x557fb8256bdf in ???
#13  0x557fb7f223b6 in ???
#14  0x557fb7f55364 in ???
#15  0x557fb79d69f7 in ???
#16  0x7fd35ca23d8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#17  0x7fd35ca23e3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#18  0x557fb79d6ad4 in ???
#19  0xffffffffffffffff in ???
#0  0x7ffa4747a960 in ???
#1  0x7ffa47479ac5 in ???
#2  0x7ffa4706c51f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x55cb86d82766 in ???
#4  0x55cb86d9a1d8 in ???
#5  0x55cb86deb103 in ???
#6  0x55cb86f72583 in ???
#7  0x55cb86f75ccb in ???
#8  0x55cb86f78201 in ???
#9  0x55cb86f8fd3b in ???
#10  0x55cb87021e96 in ???
#11  0x55cb86fe4e43 in ???
#12  0x55cb86fe9bdf in ???
#13  0x55cb86cb53b6 in ???
#14  0x55cb86ce8364 in ???
#15  0x55cb867699f7 in ???
#16  0x7ffa47053d8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#17  0x7ffa47053e3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#18  0x55cb86769ad4 in ???
#19  0xffffffffffffffff in ???
#0  0x7ffb74e0a960 in ???
#1  0x7ffb74e09ac5 in ???
#2  0x7ffb749fc51f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x5600abbcb766 in ???
#4  0x5600abbe31d8 in ???
#5  0x5600abc34103 in ???
#6  0x5600abdbb583 in ???
#7  0x5600abdbeccb in ???
#8  0x5600abdc1201 in ???
#9  0x5600abdd8d3b in ???
#10  0x5600abe6ae96 in ???
#11  0x5600abe2de43 in ???
#12  0x5600abe32bdf in ???
#13  0x5600abafe3b6 in ???
#14  0x5600abb31364 in ???
#15  0x5600ab5b29f7 in ???
#16  0x7ffb749e3d8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#17  0x7ffb749e3e3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#18  0x5600ab5b2ad4 in ???
#19  0xffffffffffffffff in ???
#0  0x7fbdb7c7a960 in ???
#1  0x7fbdb7c79ac5 in ???
#2  0x7fbdb786c51f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x55f9d1556766 in ???
#4  0x55f9d156e1d8 in ???
#5  0x55f9d15bf103 in ???
#6  0x55f9d1746583 in ???
#7  0x55f9d1749ccb in ???
#8  0x55f9d174c201 in ???
#9  0x55f9d1763d3b in ???
#10  0x55f9d17f5e96 in ???
#11  0x55f9d17b8e43 in ???
#12  0x55f9d17bdbdf in ???
#13  0x55f9d14893b6 in ???
#14  0x55f9d14bc364 in ???
#15  0x55f9d0f3d9f7 in ???
#16  0x7fbdb7853d8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#17  0x7fbdb7853e3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#18  0x55f9d0f3dad4 in ???
#19  0xffffffffffffffff in ???
#0  0x7fc6b88fa960 in ???
#1  0x7fc6b88f9ac5 in ???
#0  0x7ff0cf892960 in ???
#1  0x7ff0cf891ac5 in ???
#2  0x7ff0cf48451f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#2  0x7fc6b84ec51f in ???
	at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x55b8d49ed766 in ???
#4  0x55b8d4a051d8 in ???
#5  0x55b8d4a56103 in ???
#3  0x55a12ce16766 in ???
#4  0x55a12ce2e1d8 in ???
#5  0x55a12ce7f103 in ???
#6  0x55a12d006583 in ???
#7  0x55a12d009ccb in ???
#8  0x55a12d00c201 in ???
#6  0x55b8d4bdd583 in ???
#7  0x55b8d4be0ccb in ???
#8  0x55b8d4be3201 in ???
#9  0x55b8d4bfad3b in ???
#10  0x55b8d4c8ce96 in ???
#11  0x55b8d4c4fe43 in ???
#12  0x55b8d4c54bdf in ???
#13  0x55b8d49203b6 in ???
#14  0x55b8d4953364 in ???
#15  0x55b8d43d49f7 in ???
#9  0x55a12d023d3b in ???
#10  0x55a12d0b5e96 in ???
#11  0x55a12d078e43 in ???
#12  0x55a12d07dbdf in ???
#13  0x55a12cd493b6 in ???
#14  0x55a12cd7c364 in ???
#15  0x55a12c7fd9f7 in ???
#16  0x7fc6b84d3d8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#17  0x7fc6b84d3e3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#18  0x55a12c7fdad4 in ???
#19  0xffffffffffffffff in ???
#16  0x7ff0cf46bd8f in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#17  0x7ff0cf46be3f in __libc_start_main_impl
	at ../csu/libc-start.c:392
#18  0x55b8d43d4ad4 in ???
#19  0xffffffffffffffff in ???
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 2 with PID 0 on node vladimir-Kubuntu exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

Job finished: Чт 20 ноя 2025 21:30:18 +07
