CASINO v2.13.740 [Mike Towler] (21 November 2018)
Running on vladimir-Kubuntu-16 [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Вт июн  4 22:33:48 +07 2019
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                     The Cambridge Quantum Monte Carlo Code
               CASINO v2.13.740 [Mike Towler] (21 November 2018)

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

            Theory of Condensed Matter Group, Cavendish Laboratory,
                University of Cambridge, Cambridge, CB3 OHE, UK.

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cantab.net

 ------------------------------------------------------------------------------
 Started 2019/06/04 22:33:48.812

 Running in parallel using 8 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  2
 NED (num down spin electrons)            :  2
 RUNTYPE (type of run)                    :  vmc
 PSI_S  (form for [anti]symmetrizing wfn) :  geminal
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 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)         :  F
 BACKFLOW (use backflow corrections)      :  F
 USE_ORBMODS (use orbitals modifications) :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 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 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)                :  10000000
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 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     :  48827835

 Initialized with seed derived from timer.

 Reading correlation.data
 ========================
 No correlation.data file is present.

 Reading parameters.casl
 =======================
 Contents of parameters.casl:
  * GEMINAL

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

 Reading Gaussian wave function and associated data
 ==================================================

 Title : TITLE

 Generating code                           :  molden2qmc version: 4.0.3
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  4

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  6
 Number of basis fns                       :  14
 Number of primitives                      :  22
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 Be    0.000    0.000    0.000
                             1-   1  s
                                         2.940E+03     1.934E-01
                                         4.412E+02     3.590E-01
                                         1.005E+02     6.015E-01
                                         2.843E+01     8.769E-01
                                         9.169E+00     1.012E+00
                                         3.196E+00     7.686E-01
                                         1.159E+00     2.348E-01
                                         1.811E-01     2.489E-03
                             2-   2  s
                                         2.940E+03    -7.157E-02
                                         4.412E+02    -1.355E-01
                                         1.005E+02    -2.235E-01
                                         2.843E+01    -3.466E-01
                                         9.169E+00    -4.091E-01
                                         3.196E+00    -4.205E-01
                                         1.159E+00    -2.172E-01
                                         1.811E-01     2.147E-01
                             3-   3  s
                                         5.890E-02     8.521E-02
                             4-   6  p
                                         3.619E+00     3.242E-01
                                         7.110E-01     2.467E-01
                                         1.951E-01     1.485E-01
                             7-   9  p
                                         6.018E-02     4.249E-02
                            10-  14  d
                                         2.380E-01     1.335E-01
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   4   1         0.00000000     0.00000000     0.00000000


 Neighbour analysis of single atom not required.

 Gaussian cusp correction
 ========================
 Activated.

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

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

 Geminal setup
 =============
 Using a pool of 14 orbitals.
 Percentage of non-zero geminal matrix elements: 3%
 The geminal matrices will be represented by sparse matrices.


 Setup complete.

 Time taken in setup    : : :        0.0600

 ====================================
 PERFORMING A SINGLE VMC CALCULATION.
 ====================================


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.7745E+00
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (500 additional moves).
  Optimized vmc_decorr_period: 6
 Done. [total CPU time: 0s]

 Kinetic energy check performed.
  Geminals - gradient: optimal, Laplacian: optimal.
 End of report.

 Starting VMC.

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

 Acceptance ratio         (%)  =  49.2741
 Diffusion constant  (Bohr^2)  = 2.5377E-01
 Correlation time     (steps)  = 2.6175E+00 +- 1.5305E-02
 Efficiency      (au^-2 s^-1)  = 1.9549E+04
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.732545094741
  Standard error                        +/-           0.000948460359

  Kinetic energy KEI (used in Total) (au) =           1.436389949018
  Standard error                        +/-           0.004259532303

  Kinetic energy TI                  (au) =           1.443872255331
  Standard error                        +/-           0.017326374051

  Kinetic energy FISQ                (au) =           1.451354561644
  Standard error                        +/-           0.034235172324

  Potential energy                   (au) =          -5.168935043759
  Standard error                        +/-           0.004808015072

  e-e interaction                    (au) =           1.600572009407
  Standard error                        +/-           0.000545730629

  e-n interaction                    (au) =          -6.769507053166
  Standard error                        +/-           0.004923704700

  Variance of local energy           (au) =           0.899774150187
  Standard error                        +/-           0.004359196366

  Maximum distance from origin       (au) =          12.138321297483


 Time taken in block    : : :       21.7200


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

 Acceptance ratio         (%)  =  28.5209
 Diffusion constant  (Bohr^2)  = 1.6745E-01
 Correlation time     (steps)  = 1.8784E+03 +- 2.2493E+03
 Efficiency      (au^-2 s^-1)  = 2.4158E+01
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.593119998493
  Standard error                        +/-           0.000777488538

  Kinetic energy KEI (used in Total) (au) =           0.977165022992
  Standard error                        +/-           0.003005637376

  Kinetic energy TI                  (au) =           1.177260447841
  Standard error                        +/-           0.015183226775

  Kinetic energy FISQ                (au) =           1.377355872690
  Standard error                        +/-           0.030088348501

  Potential energy                   (au) =          -4.570285021485
  Standard error                        +/-           0.003476238118

  e-e interaction                    (au) =           1.369482364014
  Standard error                        +/-           0.000481177841

  e-n interaction                    (au) =          -5.939767385500
  Standard error                        +/-           0.003621535334

  Variance of local energy           (au) =           0.570598380407
  Standard error                        +/-           0.004209851162

  Maximum distance from origin       (au) =          12.203531432694


 Time taken in block    : : :       38.6200


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

 Acceptance ratio         (%)  =  18.8040
 Diffusion constant  (Bohr^2)  = 0.0000E+00
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = 1.2042E+05
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.452104179224
  Standard error                        +/-           0.000589801345

  Kinetic energy KEI (used in Total) (au) =           0.796448225628
  Standard error                        +/-           0.002585959547

  Kinetic energy TI                  (au) =           1.018852674154
  Standard error                        +/-           0.003332210745

  Kinetic energy FISQ                (au) =           1.241257122680
  Standard error                        +/-           0.005727932636

  Potential energy                   (au) =          -4.248552404852
  Standard error                        +/-           0.002943583062

  e-e interaction                    (au) =           1.262882696960
  Standard error                        +/-           0.000338295111

  e-n interaction                    (au) =          -5.511435101812
  Standard error                        +/-           0.003015932077

  Variance of local energy           (au) =           0.347881774118
  Standard error                        +/-           0.003960264382

  Maximum distance from origin       (au) =          12.522810392012


 Time taken in block    : : :       23.8700


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

 Acceptance ratio         (%)  =  16.2658
 Diffusion constant  (Bohr^2)  = 0.0000E+00
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = 7.3404E+04
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.401951957012
  Standard error                        +/-           0.000574546971

  Kinetic energy KEI (used in Total) (au) =           0.729106330458
  Standard error                        +/-           0.002218948158

  Kinetic energy TI                  (au) =           0.974141076440
  Standard error                        +/-           0.003544166531

  Kinetic energy FISQ                (au) =           1.219175822422
  Standard error                        +/-           0.006402588973

  Potential energy                   (au) =          -4.131058287469
  Standard error                        +/-           0.002577010646

  e-e interaction                    (au) =           1.228123977042
  Standard error                        +/-           0.000335552606

  e-n interaction                    (au) =          -5.359182264511
  Standard error                        +/-           0.002669812657

  Variance of local energy           (au) =           0.330820474266
  Standard error                        +/-           0.002754585155

  Maximum distance from origin       (au) =          12.220800366777


 Time taken in block    : : :       41.1800


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

 Acceptance ratio         (%)  =   9.5558
 Diffusion constant  (Bohr^2)  = 0.0000E+00
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = 1.2039E+05
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.259018648297
  Standard error                        +/-           0.000536277942

  Kinetic energy KEI (used in Total) (au) =           0.518502878676
  Standard error                        +/-           0.001650754809

  Kinetic energy TI                  (au) =           0.844400627642
  Standard error                        +/-           0.002988230131

  Kinetic energy FISQ                (au) =           1.170298376604
  Standard error                        +/-           0.005545122860

  Potential energy                   (au) =          -3.777521526971
  Standard error                        +/-           0.002026279944

  e-e interaction                    (au) =           1.132267269471
  Standard error                        +/-           0.000327292357

  e-n interaction                    (au) =          -4.909788796438
  Standard error                        +/-           0.002184358740

  Variance of local energy           (au) =           0.232677807976
  Standard error                        +/-           0.001457392684

  Maximum distance from origin       (au) =          12.249107448350


 Time taken in block    : : :       35.7000


 =========================================================================
 In block : 6

 Acceptance ratio         (%)  =   0.0000
 Diffusion constant  (Bohr^2)  = 0.0000E+00
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = 4.6779E+15
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.039855241309
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =           0.175892287116
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =           0.658740823444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =           1.141589359772
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.215747528418
  Standard error                        +/-           0.000000000000

  e-e interaction                    (au) =           0.988203179746
  Standard error                        +/-           0.000000000000

  e-n interaction                    (au) =          -4.203950708161
  Standard error                        +/-           0.000000000000

  Variance of local energy           (au) =           0.000000000012
  Standard error                        +/-           0.000000000342

  Maximum distance from origin       (au) =           0.000000000000


 Time taken in block    : : :       17.6300


 =========================================================================
 In block : 7

 Acceptance ratio         (%)  =   0.0000
 Diffusion constant  (Bohr^2)  = 0.0000E+00
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = 4.8829E+15
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.039855241309
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =           0.175892287116
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =           0.658740823444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =           1.141589359772
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.215747528418
  Standard error                        +/-           0.000000000000

  e-e interaction                    (au) =           0.988203179746
  Standard error                        +/-           0.000000000000

  e-n interaction                    (au) =          -4.203950708161
  Standard error                        +/-           0.000000000000

  Variance of local energy           (au) =           0.000000000012
  Standard error                        +/-           0.000000000342

  Maximum distance from origin       (au) =           0.000000000000


 Time taken in block    : : :       16.8900


 =========================================================================
 In block : 8

 Acceptance ratio         (%)  =   0.0000
 Diffusion constant  (Bohr^2)  = 0.0000E+00
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = 4.8628E+15
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.039855241309
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =           0.175892287116
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =           0.658740823444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =           1.141589359772
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.215747528418
  Standard error                        +/-           0.000000000000

  e-e interaction                    (au) =           0.988203179746
  Standard error                        +/-           0.000000000000

  e-n interaction                    (au) =          -4.203950708161
  Standard error                        +/-           0.000000000000

  Variance of local energy           (au) =           0.000000000012
  Standard error                        +/-           0.000000000342

  Maximum distance from origin       (au) =           0.000000000000


 Time taken in block    : : :       16.9600


 =========================================================================
 In block : 9

 Acceptance ratio         (%)  =   0.0000
 Diffusion constant  (Bohr^2)  = 0.0000E+00
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = 4.3247E+15
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.039855241309
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =           0.175892287116
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =           0.658740823444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =           1.141589359772
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.215747528418
  Standard error                        +/-           0.000000000000

  e-e interaction                    (au) =           0.988203179746
  Standard error                        +/-           0.000000000000

  e-n interaction                    (au) =          -4.203950708161
  Standard error                        +/-           0.000000000000

  Variance of local energy           (au) =           0.000000000012
  Standard error                        +/-           0.000000000342

  Maximum distance from origin       (au) =           0.000000000000


 Time taken in block    : : :       19.0700


 =========================================================================
 In block : 10

 Acceptance ratio         (%)  =   0.0000
 Diffusion constant  (Bohr^2)  = 0.0000E+00
 Correlation time     (steps)  = -1.0000E+00 +- -1.0000E+00
 Efficiency      (au^-2 s^-1)  = 4.3682E+15
 No. of VMC steps per process  = 125000

  Block average energies (au)

  Total energy                       (au) =          -3.039855241309
  Standard error                        +/-           0.000000000000

  Kinetic energy KEI (used in Total) (au) =           0.175892287116
  Standard error                        +/-           0.000000000000

  Kinetic energy TI                  (au) =           0.658740823444
  Standard error                        +/-           0.000000000000

  Kinetic energy FISQ                (au) =           1.141589359772
  Standard error                        +/-           0.000000000000

  Potential energy                   (au) =          -3.215747528418
  Standard error                        +/-           0.000000000000

  e-e interaction                    (au) =           0.988203179746
  Standard error                        +/-           0.000000000000

  e-n interaction                    (au) =          -4.203950708161
  Standard error                        +/-           0.000000000000

  Variance of local energy           (au) =           0.000000000012
  Standard error                        +/-           0.000000000342

  Maximum distance from origin       (au) =           0.000000000000


 Time taken in block    : : :       18.8800

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -3.263801608431 +/- 0.000176156873      No correction
 -3.263801608431 +/- 0.002410874414      Correlation time method
  Insufficient data                      On-the-fly reblocking method

  Sample variance of E_L (au^2/sim.cell) : 0.238175258702 +- 0.097325591688

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


 Total CASINO CPU time  : : :      250.7800
 Total CASINO real time : : :      267.2640


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2019/06/04 22:38:16.075

Job finished: Вт июн  4 22:38:16 +07 2019
