CASINO v2.13.619 [Mike Towler] (5 July 2017)
Running on vladimir-Kubuntu-16 [linuxpc-gnu-parallel.vladimir-Kubuntu-16]
Binary compiled in opt mode
Job started: Сб дек  2 11:20:40 +07 2017
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                     The Cambridge Quantum Monte Carlo Code
                  CASINO v2.13.619 [Mike Towler] (5 July 2017)

      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 cam.ac.uk

 ------------------------------------------------------------------------------
 Started 2017/12/02 11:20:40.875

 Running in parallel using 4 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  7
 NED (num down spin electrons)            :  7
 RUNTYPE (type of run)                    :  vmc_dmc
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 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)         :  T
 BACKFLOW (use backflow corrections)      :  F
 DBARRC (DBAR recalculation period)       :  100000
 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)      :  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)              :  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
 DMC_TARGET_WEIGHT                        :  1024.00
 DMC_MD                                   :  F
 DMC_EQUIL_NSTEP (num equil steps)        :  10000
 DMC_EQUIL_NBLOCK (num blocks)            :  10
 DMC_STATS_NSTEP (num stats steps)        :  50000
 DMC_STATS_NBLOCK (num blocks)            :  50
 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)                    :  0.00340
 TPDMC (DMC T_p parameter)                :  0
 CEREFDMC (constant for EREF [DMC])       :  1.000
 LIMDMC (limit type for drift vel/energy) :  4
 NUCLEUS_GF_MODS (DMC GF mods for nuclei) :  T
 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 node 0            :  8293042

 Initialized with seed derived from timer.

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

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

 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: 3.1.0
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  14

 Basis set information

 Number of atoms                           :  2
 Number of shells                          :  30
 Number of basis fns                       :  110
 Number of primitives                      :  66
 Highest ang momentum                      :  5

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 N     0.000    0.000   -1.040
                             1-   1  s
                                         4.584E+04     2.070E-01
                                         6.868E+03     3.885E-01
                                         1.563E+03     6.693E-01
                                         4.424E+02     1.076E+00
                                         1.443E+02     1.589E+00
                                         5.218E+01     2.047E+00
                                         2.034E+01     2.096E+00
                                         8.381E+00     1.407E+00
                                         3.529E+00     4.025E-01
                             2-   2  s
                                         4.584E+04    -1.280E-01
                                         6.868E+03    -2.451E-01
                                         1.563E+03    -4.185E-01
                                         4.424E+02    -6.855E-01
                                         1.443E+02    -1.018E+00
                                         5.218E+01    -1.404E+00
                                         2.034E+01    -1.567E+00
                                         8.381E+00    -1.477E+00
                                         3.529E+00    -6.122E-01
                             3-   3  s
                                         1.054E+00     7.414E-01
                             4-   4  s
                                         4.118E-01     3.664E-01
                             5-   5  s
                                         1.552E-01     1.762E-01
                             6-   8  p
                                         4.933E+01     5.800E+00
                                         1.137E+01     6.356E+00
                                         3.435E+00     5.588E+00
                             9-  11  p
                                         1.182E+00     1.757E+00
                            12-  14  p
                                         4.173E-01     4.781E-01
                            15-  17  p
                                         1.428E-01     1.251E-01
                            18-  22  d
                                         2.837E+00     1.021E+01
                            23-  27  d
                                         9.680E-01     1.555E+00
                            28-  32  d
                                         3.350E-01     2.428E-01
                            33-  39  f
                                         2.027E+00     7.217E+00
                            40-  46  f
                                         6.850E-01     6.284E-01
                            47-  55  g
                                         1.427E+00     2.959E+00
   2 N     0.000    0.000    1.040
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   7   1         0.00000000     0.00000000    -1.03963283
    2   7   1         0.00000000     0.00000000     1.03963283

 Molecule appears to have inversion symmetry.

 Neighbour analysis of the atoms in the molecule
 -----------------------------------------------
   Atom   N     R(Ang)     R(au)    Neighbours
   1 N    1     1.1003     2.0793   2 N    0 0 0

   2 N    1     1.1003     2.0793   1 N    0 0 0

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

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

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

 Nuclear repulsion energy (au)
 =============================
 EIONION from file  : 23.566012260200
 Calculated EIONION : 23.566012260293

 Calculated and input nuclear repulsion energies agree.

 General Jastrow setup
 =====================

 Title: ''
 Reading 3 Jastrow factor terms.

 Term 1
 ------
 Rank(e)             : 2
 Rank(n)             : 0
 e-e basis:
  Functional basis   : natural power
  Expansion order    : 8
 e-e cutoff:
  Functional basis   : alt polynomial
  Integer constants:
   C = 3
  Channel 1-1:
   L (optimizable) =  4.56229302E+00 in [5.0000E-01, +Inf)
  Channel 1-2:
   L (optimizable) =  4.84085966E+00 in [5.0000E-01, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 8
  Channel 1-1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_2 (optimizable) = -5.89119271E-04
   c_3 (optimizable) =  1.21721844E-03
   c_4 (optimizable) = -7.18709727E-04
   c_5 (optimizable) =  3.66745909E-04
   c_6 (optimizable) =  5.06251995E-05
   c_7 (optimizable) = -5.48615566E-05
   c_8 (optimizable) =  8.37704182E-06
  Channel 1-2:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_2 (optimizable) = -1.31104875E-03
   c_3 (optimizable) =  8.02786459E-04
   c_4 (optimizable) = -1.09346955E-03
   c_5 (optimizable) =  4.34625716E-04
   c_6 (optimizable) =  7.50273262E-05
   c_7 (optimizable) = -6.11850379E-05
   c_8 (optimizable) =  6.58051358E-06

 Term 2
 ------
 Rank(e)             : 1
 Rank(n)             : 1
 e-n basis:
  Functional basis   : natural power
  Expansion order    : 8
 e-n cutoff:
  Functional basis   : alt polynomial
  Integer constants:
   C = 3
  Channel 1-n1:
   L (optimizable) =  4.07396137E+00 in [5.0000E-01, +Inf)
  Channel 2-n1:
   L (optimizable) =  4.57114375E+00 in [5.0000E-01, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 8
  Channel 1-n1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_2 (optimizable) = -1.57717693E-02
   c_3 (optimizable) = -2.82304103E-03
   c_4 (optimizable) =  6.01177795E-03
   c_5 (optimizable) =  2.93507245E-03
   c_6 (optimizable) = -1.72069833E-03
   c_7 (optimizable) = -3.96350139E-04
   c_8 (optimizable) =  1.46287901E-04
  Channel 2-n1:
   Constraints: 1 equation (0r+0s+0u+1c), 1 parameter determined
   c_2 (optimizable) = -9.58352100E-03
   c_3 (optimizable) = -4.09287399E-03
   c_4 (optimizable) =  5.09284504E-03
   c_5 (optimizable) = -6.45931625E-05
   c_6 (optimizable) = -6.92107356E-04
   c_7 (optimizable) =  4.75371093E-05
   c_8 (optimizable) =  8.23467534E-06

 Term 3
 ------
 Rank(e)             : 2
 Rank(n)             : 1
 e-e basis:
  Functional basis   : natural power
  Expansion order    : 4 (of 8 in shared basis)
 e-e cutoff:
  Functional basis   : none
 e-n basis:
  Functional basis   : natural power
  Expansion order    : 4 (of 8 in shared basis)
 e-n cutoff:
  Functional basis   : alt polynomial
  Integer constants:
   C = 3
  Channel 1-n1:
   L (optimizable) =  3.29582606E+00 in [5.0000E-01, +Inf)
  Channel 2-n1:
   L (optimizable) =  3.26742281E+00 in [5.0000E-01, +Inf)
 Linear parameters:
  Number of linear parameters per channel: 64
  Channel 1-1-n1:
   Constraints: 45 equations (0r+24s+0u+21c), 38 parameters determined
   c_1,2,2 (optimizable) = -5.62099981E-05
   c_1,3,2 (optimizable) = -2.62347360E-04
   c_1,3,3 (optimizable) =  5.48029428E-04
   c_1,4,2 (optimizable) = -1.36848559E-04
   c_1,4,3 (optimizable) = -2.00401208E-04
   c_1,4,4 (optimizable) =  9.67056103E-05
   c_2,3,1 (optimizable) =  2.85620407E-05
   c_2,4,2 (optimizable) =  5.90022045E-05
   c_3,1,1 (optimizable) = -2.69435728E-05
   c_3,2,1 (optimizable) = -5.97229470E-05
   c_3,2,2 (optimizable) =  1.86007945E-04
   c_3,3,1 (optimizable) =  7.03847053E-05
   c_3,3,2 (optimizable) = -1.42337056E-04
   c_3,3,3 (optimizable) = -6.26297636E-05
   c_3,4,2 (optimizable) =  4.41247528E-05
   c_3,4,3 (optimizable) =  4.10092726E-05
   c_3,4,4 (optimizable) =  9.10278333E-06
   c_4,1,1 (optimizable) = -3.21411808E-05
   c_4,2,1 (optimizable) =  6.95072571E-05
   c_4,2,2 (optimizable) = -7.62796637E-05
   c_4,3,1 (optimizable) = -9.70122804E-06
   c_4,3,2 (optimizable) = -1.70456181E-06
   c_4,3,3 (optimizable) =  1.29343404E-06
   c_4,4,2 (optimizable) = -6.62973291E-06
   c_4,4,3 (optimizable) = -1.35522697E-07
   c_4,4,4 (optimizable) = -4.71570758E-06
  Channel 1-2-n1:
   Constraints: 21 equations (0r+0s+0u+21c), 21 parameters determined
   c_1,2,2 (optimizable) =  5.17096896E-05
   c_1,2,3 (optimizable) = -6.40358258E-04
   c_1,2,4 (optimizable) = -1.47486415E-05
   c_1,3,2 (optimizable) = -6.88561590E-04
   c_1,3,3 (optimizable) = -1.11583595E-04
   c_1,3,4 (optimizable) =  2.78366243E-04
   c_1,4,2 (optimizable) =  9.76850388E-05
   c_1,4,3 (optimizable) =  1.58876357E-04
   c_1,4,4 (optimizable) = -1.04302583E-04
   c_2,2,2 (optimizable) =  5.85858174E-04
   c_2,3,1 (optimizable) = -2.70753403E-04
   c_2,3,2 (optimizable) =  1.27549550E-04
   c_2,3,3 (optimizable) =  5.17064529E-05
   c_2,4,2 (optimizable) = -1.84005045E-05
   c_2,4,3 (optimizable) =  2.56932021E-05
   c_3,1,1 (optimizable) = -4.50296336E-04
   c_3,1,2 (optimizable) = -1.62123067E-05
   c_3,1,3 (optimizable) =  6.87057675E-06
   c_3,2,1 (optimizable) = -4.69895708E-05
   c_3,2,2 (optimizable) = -3.07851848E-05
   c_3,2,3 (optimizable) = -9.24022512E-06
   c_3,2,4 (optimizable) =  4.47667656E-05
   c_3,3,1 (optimizable) =  7.71639634E-05
   c_3,3,2 (optimizable) = -1.28133390E-05
   c_3,3,3 (optimizable) = -2.65381457E-05
   c_3,3,4 (optimizable) = -8.32489711E-05
   c_3,4,2 (optimizable) =  4.23540979E-05
   c_3,4,3 (optimizable) = -8.47928136E-05
   c_3,4,4 (optimizable) =  4.48894327E-05
   c_4,1,1 (optimizable) =  2.71992789E-04
   c_4,1,2 (optimizable) = -2.72004779E-05
   c_4,1,3 (optimizable) = -6.04676485E-06
   c_4,2,1 (optimizable) = -6.44284100E-05
   c_4,2,2 (optimizable) = -1.35322379E-04
   c_4,2,3 (optimizable) =  4.57287299E-05
   c_4,2,4 (optimizable) = -1.33424873E-05
   c_4,3,1 (optimizable) =  7.15337703E-06
   c_4,3,2 (optimizable) =  4.30009533E-05
   c_4,3,3 (optimizable) =  5.78628539E-05
   c_4,3,4 (optimizable) = -6.29042980E-06
   c_4,4,2 (optimizable) = -1.36124024E-05
   c_4,4,3 (optimizable) = -1.00027476E-05
   c_4,4,4 (optimizable) =  9.44190054E-07
  Channel 2-2-n1:
   Constraints: 45 equations (0r+24s+0u+21c), 38 parameters determined
   c_1,2,2 (optimizable) = -4.39722493E-06
   c_1,3,2 (optimizable) = -3.11877459E-04
   c_1,3,3 (optimizable) =  4.35099460E-04
   c_1,4,2 (optimizable) = -1.48568577E-04
   c_1,4,3 (optimizable) = -1.60807036E-04
   c_1,4,4 (optimizable) =  9.09516974E-05
   c_2,3,1 (optimizable) =  5.09608957E-05
   c_2,4,2 (optimizable) =  2.31275946E-05
   c_3,1,1 (optimizable) = -4.36796455E-05
   c_3,2,1 (optimizable) = -6.65034503E-05
   c_3,2,2 (optimizable) =  1.94971478E-04
   c_3,3,1 (optimizable) =  7.34764281E-05
   c_3,3,2 (optimizable) = -1.67266056E-04
   c_3,3,3 (optimizable) = -7.78271089E-05
   c_3,4,2 (optimizable) =  5.57091931E-05
   c_3,4,3 (optimizable) =  4.31392599E-06
   c_3,4,4 (optimizable) =  1.80895901E-05
   c_4,1,1 (optimizable) =  3.63745665E-06
   c_4,2,1 (optimizable) =  7.12879930E-05
   c_4,2,2 (optimizable) = -1.09242527E-04
   c_4,3,1 (optimizable) = -5.81947765E-05
   c_4,3,2 (optimizable) =  1.69157588E-05
   c_4,3,3 (optimizable) =  4.26164495E-05
   c_4,4,2 (optimizable) = -5.65617125E-06
   c_4,4,3 (optimizable) = -1.35256230E-05
   c_4,4,4 (optimizable) =  3.08229493E-06


 Finished General Jastrow setup.


 Setup complete.

 Time taken in setup    : : :        0.0600

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Ion,    # up-spin, # down-spin
 1            4          3
 2            3          4
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  Optimized DTVMC:  1.0505E-01
 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.
  Slater determinants - gradient: poor, Laplacian: poor.
  Jastrow factor (gjastrow) - gradient: optimal, Laplacian: good.
 End of report.

 Starting VMC.

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

 Acceptance ratio <level 1>        (%)  =  52.0719
 Acceptance ratio <levels 1-2>     (%)  =  49.7940
 Diffusion constant           (Bohr^2)  = 3.2678E-02
 Correlation time              (steps)  = 1.6849E+00 +- 9.5204E-01
 Efficiency               (au^-2 s^-1)  = 1.1953E+03
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.443803650777
  Standard error                        +/-           0.155840510569

  Kinetic energy KEI (used in Total) (au) =          80.177434929844
  Standard error                        +/-           3.159733624672

  Kinetic energy TI                  (au) =          94.220888380507
  Standard error                        +/-           1.962839292276

  Kinetic energy FISQ                (au) =         108.264341831171
  Standard error                        +/-           2.274578646704

  Potential energy                   (au) =        -213.187250840914
  Standard error                        +/-           3.161118648394

  e-e interaction                    (au) =          61.402663475406
  Standard error                        +/-           0.525476108361

  e-n interaction                    (au) =        -274.589914316320
  Standard error                        +/-           3.414285421420

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           2.581883277936
  Standard error                        +/-           0.684288493374

  Maximum distance from origin       (au) =           4.432514112003


 Time taken in block    : : :        0.0200


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

 Acceptance ratio <level 1>        (%)  =  51.5110
 Acceptance ratio <levels 1-2>     (%)  =  49.7024
 Diffusion constant           (Bohr^2)  = 3.2506E-02
 Correlation time              (steps)  = 1.5733E+00 +- 1.3383E+00
 Efficiency               (au^-2 s^-1)  = 1.3915E+03
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.444958749726
  Standard error                        +/-           0.123636400181

  Kinetic energy KEI (used in Total) (au) =         105.001830522217
  Standard error                        +/-           3.745497761495

  Kinetic energy TI                  (au) =         106.147046855674
  Standard error                        +/-           2.080332583611

  Kinetic energy FISQ                (au) =         107.292263189131
  Standard error                        +/-           2.410834438181

  Potential energy                   (au) =        -238.012801532235
  Standard error                        +/-           3.707884346447

  e-e interaction                    (au) =          61.825470806057
  Standard error                        +/-           0.768869253483

  e-n interaction                    (au) =        -299.838272338292
  Standard error                        +/-           3.885069736431

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           2.375241817085
  Standard error                        +/-           0.367760013394

  Maximum distance from origin       (au) =           4.806516662902


 Time taken in block    : : :        0.0200


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

 Acceptance ratio <level 1>        (%)  =  52.2321
 Acceptance ratio <levels 1-2>     (%)  =  50.1603
 Diffusion constant           (Bohr^2)  = 3.1733E-02
 Correlation time              (steps)  = 1.9434E+00 +- 1.3628E+00
 Efficiency               (au^-2 s^-1)  = 1.3909E+03
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.686050519784
  Standard error                        +/-           0.154140858403

  Kinetic energy KEI (used in Total) (au) =          73.758999619654
  Standard error                        +/-           2.361643407261

  Kinetic energy TI                  (au) =          94.985470471068
  Standard error                        +/-           2.483927525735

  Kinetic energy FISQ                (au) =         116.211941322481
  Standard error                        +/-           5.058046421547

  Potential energy                   (au) =        -207.011062399731
  Standard error                        +/-           2.309374512435

  e-e interaction                    (au) =          59.967637069809
  Standard error                        +/-           0.520446448978

  e-n interaction                    (au) =        -266.978699469541
  Standard error                        +/-           2.577365227094

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           1.923703625689
  Standard error                        +/-           0.287781653043

  Maximum distance from origin       (au) =           4.898094157820


 Time taken in block    : : :        0.0200


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

 Acceptance ratio <level 1>        (%)  =  52.3581
 Acceptance ratio <levels 1-2>     (%)  =  50.1488
 Diffusion constant           (Bohr^2)  = 3.1393E-02
 Correlation time              (steps)  = 9.6016E-01 +- 5.1066E-01
 Efficiency               (au^-2 s^-1)  = 1.2846E+03
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.510348437155
  Standard error                        +/-           0.157365076843

  Kinetic energy KEI (used in Total) (au) =          81.439307391597
  Standard error                        +/-           4.573828262789

  Kinetic energy TI                  (au) =          93.338227871643
  Standard error                        +/-           2.273791723303

  Kinetic energy FISQ                (au) =         105.237148351688
  Standard error                        +/-           1.133171021094

  Potential energy                   (au) =        -214.515668089045
  Standard error                        +/-           4.611368937259

  e-e interaction                    (au) =          61.458149274883
  Standard error                        +/-           0.727622880565

  e-n interaction                    (au) =        -275.973817363928
  Standard error                        +/-           4.997996935538

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           2.698728077394
  Standard error                        +/-           0.693353348070

  Maximum distance from origin       (au) =           4.775002621222


 Time taken in block    : : :        0.0300


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

 Acceptance ratio <level 1>        (%)  =  52.3695
 Acceptance ratio <levels 1-2>     (%)  =  50.3777
 Diffusion constant           (Bohr^2)  = 3.4199E-02
 Correlation time              (steps)  = 7.8853E-01 +- 3.3038E-01
 Efficiency               (au^-2 s^-1)  = 2.7258E+03
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.440444248075
  Standard error                        +/-           0.143449806964

  Kinetic energy KEI (used in Total) (au) =          84.490645712637
  Standard error                        +/-           4.163629687020

  Kinetic energy TI                  (au) =          95.700727070721
  Standard error                        +/-           2.210469661003

  Kinetic energy FISQ                (au) =         106.910808428805
  Standard error                        +/-           1.663787923713

  Potential energy                   (au) =        -217.497102221006
  Standard error                        +/-           4.157726539253

  e-e interaction                    (au) =          61.311952021407
  Standard error                        +/-           0.588267001736

  e-n interaction                    (au) =        -278.809054242412
  Standard error                        +/-           4.259089136056

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           1.907692263006
  Standard error                        +/-           0.289611219659

  Maximum distance from origin       (au) =           5.336634000165


 Time taken in block    : : :        0.0200


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

 Acceptance ratio <level 1>        (%)  =  52.5870
 Acceptance ratio <levels 1-2>     (%)  =  50.3549
 Diffusion constant           (Bohr^2)  = 3.0514E-02
 Correlation time              (steps)  = 1.9304E+00 +- 1.2889E+00
 Efficiency               (au^-2 s^-1)  = 8.0830E+02
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.474960085432
  Standard error                        +/-           0.175807561023

  Kinetic energy KEI (used in Total) (au) =          84.721357042002
  Standard error                        +/-           3.974895292104

  Kinetic energy TI                  (au) =          94.719755431336
  Standard error                        +/-           1.787641257054

  Kinetic energy FISQ                (au) =         104.718153820671
  Standard error                        +/-           1.873702746463

  Potential energy                   (au) =        -217.762329387727
  Standard error                        +/-           4.000973350049

  e-e interaction                    (au) =          60.174234176560
  Standard error                        +/-           0.626810193774

  e-n interaction                    (au) =        -277.936563564287
  Standard error                        +/-           4.283309672945

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           2.221750598492
  Standard error                        +/-           0.378476759251

  Maximum distance from origin       (au) =           4.886456048498


 Time taken in block    : : :        0.0300


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

 Acceptance ratio <level 1>        (%)  =  50.9959
 Acceptance ratio <levels 1-2>     (%)  =  48.7065
 Diffusion constant           (Bohr^2)  = 2.9114E-02
 Correlation time              (steps)  = 6.7933E-01 +- 2.3682E-01
 Efficiency               (au^-2 s^-1)  = 2.1958E+03
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.310711752145
  Standard error                        +/-           0.153482429984

  Kinetic energy KEI (used in Total) (au) =         118.555132310483
  Standard error                        +/-           6.475626753130

  Kinetic energy TI                  (au) =         115.078462769864
  Standard error                        +/-           3.471445960395

  Kinetic energy FISQ                (au) =         111.601793229245
  Standard error                        +/-           4.343035449463

  Potential energy                   (au) =        -251.431856322922
  Standard error                        +/-           6.468126583756

  e-e interaction                    (au) =          64.079127849866
  Standard error                        +/-           0.559448775643

  e-n interaction                    (au) =        -315.510984172788
  Standard error                        +/-           6.718518537279

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           2.368146059726
  Standard error                        +/-           0.445228380156

  Maximum distance from origin       (au) =           4.987569499837


 Time taken in block    : : :        0.0200


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

 Acceptance ratio <level 1>        (%)  =  51.7170
 Acceptance ratio <levels 1-2>     (%)  =  49.7825
 Diffusion constant           (Bohr^2)  = 2.9626E-02
 Correlation time              (steps)  = 1.1495E+00 +- 5.2155E-01
 Efficiency               (au^-2 s^-1)  = 1.1097E+03
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.525586964928
  Standard error                        +/-           0.163411146644

  Kinetic energy KEI (used in Total) (au) =         125.070402148674
  Standard error                        +/-           7.139526821892

  Kinetic energy TI                  (au) =         117.366501860368
  Standard error                        +/-           3.930835133349

  Kinetic energy FISQ                (au) =         109.662601572061
  Standard error                        +/-           2.191613230331

  Potential energy                   (au) =        -258.162001373895
  Standard error                        +/-           7.175687338016

  e-e interaction                    (au) =          61.051760127936
  Standard error                        +/-           0.526763678645

  e-n interaction                    (au) =        -319.213761501831
  Standard error                        +/-           7.295731850101

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           4.076541975267
  Standard error                        +/-           1.223553778528

  Maximum distance from origin       (au) =           5.873924327465


 Time taken in block    : : :        0.0200


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

 Acceptance ratio <level 1>        (%)  =  51.4423
 Acceptance ratio <levels 1-2>     (%)  =  49.5192
 Diffusion constant           (Bohr^2)  = 3.2223E-02
 Correlation time              (steps)  = 8.6278E-01 +- 3.5200E-01
 Efficiency               (au^-2 s^-1)  = 2.8450E+03
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.302835658414
  Standard error                        +/-           0.089692728454

  Kinetic energy KEI (used in Total) (au) =         132.984646354899
  Standard error                        +/-          10.577187815560

  Kinetic energy TI                  (au) =         118.667219491717
  Standard error                        +/-           5.391054813935

  Kinetic energy FISQ                (au) =         104.349792628536
  Standard error                        +/-           1.298277727148

  Potential energy                   (au) =        -265.853494273606
  Standard error                        +/-          10.559548756790

  e-e interaction                    (au) =          60.347802824650
  Standard error                        +/-           0.696606206755

  e-n interaction                    (au) =        -326.201297098256
  Standard error                        +/-          10.534592010184

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           1.827746209680
  Standard error                        +/-           0.333751334681

  Maximum distance from origin       (au) =           5.350127420529


 Time taken in block    : : :        0.0200


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

 Acceptance ratio <level 1>        (%)  =  52.7587
 Acceptance ratio <levels 1-2>     (%)  =  50.6754
 Diffusion constant           (Bohr^2)  = 3.2758E-02
 Correlation time              (steps)  = 1.3884E+00 +- 7.3528E-01
 Efficiency               (au^-2 s^-1)  = 9.1841E+02
 No. of VMC steps per process           = 26

  Block average energies (au)

  Total energy                       (au) =        -109.482739297064
  Standard error                        +/-           0.187969511380

  Kinetic energy KEI (used in Total) (au) =         143.625167816092
  Standard error                        +/-          13.146639709455

  Kinetic energy TI                  (au) =         125.364961456473
  Standard error                        +/-           6.769523950419

  Kinetic energy FISQ                (au) =         107.104755096854
  Standard error                        +/-           1.546691938912

  Potential energy                   (au) =        -276.673919373449
  Standard error                        +/-          13.219385992650

  e-e interaction                    (au) =          60.211078551232
  Standard error                        +/-           0.709200798437

  e-n interaction                    (au) =        -336.884997924682
  Standard error                        +/-          13.443226315176

  Constant energy contributions      (au) =          23.566012260293

  Variance of local energy           (au) =           2.718767626357
  Standard error                        +/-           0.699985521040

  Maximum distance from origin       (au) =           4.801635299483


 Time taken in block    : : :        0.0300

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

  VMC energy (au)    Standard error      Correction for serial correlation

 -109.462243936350 +/- 0.048189585580      No correction
 -109.462243936350 +/- 0.054861525358      Correlation time method
 -109.462243936350 +/- 0.050692487381      On-the-fly reblocking method

 Bad reblock convergence - probably not enough data samples.

 Dumping reblock data for energy:
      mean:   -109.462243936350 +/-       0.050692487381
    stderr:      0.050692487381 +/-       0.009178964328
    errfac:      1.058794088289 +/-       0.191717425377
    N_corr:      1.121044921396 +/-       0.405978553223
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   4.787757E-02   2.103620E-03
            2   5.154635E-02   3.209135E-03
            4   5.469851E-02   4.834711E-03
            8   5.669534E-02   7.142941E-03
           16   5.069249E-02   9.178964E-03  *** BEST ***
           32   3.369155E-02   8.925110E-03
           64   4.146043E-02   1.675254E-02
          128   4.237211E-02   2.950415E-02
   ------------------------------------------------------

  Sample variance of E_L (au^2/sim.cell) : 2.470020153063 +- 0.205907142016

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


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

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


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

 Random number generator reset to state in config.in.

 EBEST = -109.46332709010714 (au/prim cell inc. N-N)
 EREF  = -109.46332709010714

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.853
 Number of config transfers               : 830
 Acceptance ratio (%)                     : 99.209
 New best estimate of DMC energy (au)     : -109.52417421
 Max no of attempts before accept move    : 5
 Maximum distance from origin (au)        : 7.03937932

 Time taken in block    : : :       93.6800

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.844
 Number of config transfers               : 871
 Acceptance ratio (%)                     : 99.226
 New best estimate of DMC energy (au)     : -109.53785458
 Max no of attempts before accept move    : 5
 Maximum distance from origin (au)        : 7.30621956

 Time taken in block    : : :       95.6200

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.856
 Number of config transfers               : 839
 Acceptance ratio (%)                     : 99.206
 New best estimate of DMC energy (au)     : -109.52705704
 Max no of attempts before accept move    : 4
 Maximum distance from origin (au)        : 6.66989266

 Time taken in block    : : :       98.0600

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.847
 Number of config transfers               : 868
 Acceptance ratio (%)                     : 99.215
 New best estimate of DMC energy (au)     : -109.60700770
 Max no of attempts before accept move    : 5
 Maximum distance from origin (au)        : 7.16551840

 Time taken in block    : : :       94.2600

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.858
 Number of config transfers               : 893
 Acceptance ratio (%)                     : 99.217
 New best estimate of DMC energy (au)     : -109.56462242
 Max no of attempts before accept move    : 4
 Maximum distance from origin (au)        : 6.69052794

 Time taken in block    : : :      102.1200

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.857
 Number of config transfers               : 933
 Acceptance ratio (%)                     : 99.205
 New best estimate of DMC energy (au)     : -109.54895771
 Max no of attempts before accept move    : 4
 Maximum distance from origin (au)        : 6.72938483

 Time taken in block    : : :       99.6700

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.856
 Number of config transfers               : 881
 Acceptance ratio (%)                     : 99.213
 New best estimate of DMC energy (au)     : -109.53221804
 Max no of attempts before accept move    : 5
 Maximum distance from origin (au)        : 7.10868726

 Time taken in block    : : :       92.6000

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.852
 Number of config transfers               : 868
 Acceptance ratio (%)                     : 99.210
 New best estimate of DMC energy (au)     : -109.57907819
 Max no of attempts before accept move    : 5
 Maximum distance from origin (au)        : 7.30674366

 Time taken in block    : : :       88.0600

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.859
 Number of config transfers               : 890
 Acceptance ratio (%)                     : 99.210
 New best estimate of DMC energy (au)     : -109.52034364
 Max no of attempts before accept move    : 5
 Maximum distance from origin (au)        : 6.57938603

 Time taken in block    : : :       93.5100

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.858
 Number of config transfers               : 867
 Acceptance ratio (%)                     : 99.213
 New best estimate of DMC energy (au)     : -109.52128113
 Max no of attempts before accept move    : 5
 Maximum distance from origin (au)        : 7.17964936

 Time taken in block    : : :       91.5600


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

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


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

 Random number generator reset to state in config.in.

 EBEST = -109.52128112702275 (au/prim cell inc. N-N)
 EREF  = -109.51723018102112

 Number of previous DMC stats accumulation moves : 0

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.849
 Number of config transfers               : 870
 Acceptance ratio (%)                     : 99.219
 New best estimate of DMC energy (au)     : -109.55088269
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335414
 Maximum distance from origin (au)        : 8.47941340

 Time taken in block    : : :       86.0099

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.847
 Number of config transfers               : 857
 Acceptance ratio (%)                     : 99.207
 New best estimate of DMC energy (au)     : -109.54623728
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335407
 Maximum distance from origin (au)        : 7.70795282

 Time taken in block    : : :       83.1500

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.858
 Number of config transfers               : 898
 Acceptance ratio (%)                     : 99.206
 New best estimate of DMC energy (au)     : -109.54479251
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335409
 Maximum distance from origin (au)        : 6.59917452

 Time taken in block    : : :       86.7300

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.850
 Number of config transfers               : 909
 Acceptance ratio (%)                     : 99.198
 New best estimate of DMC energy (au)     : -109.54477336
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335406
 Maximum distance from origin (au)        : 6.49300525

 Time taken in block    : : :       86.6500

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.848
 Number of config transfers               : 834
 Acceptance ratio (%)                     : 99.208
 New best estimate of DMC energy (au)     : -109.54187043
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335406
 Maximum distance from origin (au)        : 7.10771847

 Time taken in block    : : :       85.4900

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.851
 Number of config transfers               : 878
 Acceptance ratio (%)                     : 99.207
 New best estimate of DMC energy (au)     : -109.54184947
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335402
 Maximum distance from origin (au)        : 6.82134382

 Time taken in block    : : :       87.3101

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.854
 Number of config transfers               : 860
 Acceptance ratio (%)                     : 99.210
 New best estimate of DMC energy (au)     : -109.54402939
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 6.34210708

 Time taken in block    : : :       87.5900

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.855
 Number of config transfers               : 864
 Acceptance ratio (%)                     : 99.208
 New best estimate of DMC energy (au)     : -109.54254257
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 7.84223280

 Time taken in block    : : :       87.0800

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.859
 Number of config transfers               : 870
 Acceptance ratio (%)                     : 99.212
 New best estimate of DMC energy (au)     : -109.54243098
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 7.04291630

 Time taken in block    : : :       87.4801

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

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.850
 Number of config transfers               : 853
 Acceptance ratio (%)                     : 99.218
 New best estimate of DMC energy (au)     : -109.54262668
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 7.34824900

 Time taken in block    : : :       88.0199

 =========================================================================
 In block : 11

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.854
 Number of config transfers               : 858
 Acceptance ratio (%)                     : 99.213
 New best estimate of DMC energy (au)     : -109.54222486
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335400
 Maximum distance from origin (au)        : 7.14205621

 Time taken in block    : : :       86.1801

 =========================================================================
 In block : 12

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.857
 Number of config transfers               : 902
 Acceptance ratio (%)                     : 99.209
 New best estimate of DMC energy (au)     : -109.54138010
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 6.68286717

 Time taken in block    : : :       86.8199

 =========================================================================
 In block : 13

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.852
 Number of config transfers               : 881
 Acceptance ratio (%)                     : 99.215
 New best estimate of DMC energy (au)     : -109.54177388
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335400
 Maximum distance from origin (au)        : 6.59689229

 Time taken in block    : : :       85.6400

 =========================================================================
 In block : 14

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.857
 Number of config transfers               : 917
 Acceptance ratio (%)                     : 99.217
 New best estimate of DMC energy (au)     : -109.54184999
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335400
 Maximum distance from origin (au)        : 7.29467102

 Time taken in block    : : :       87.4900

 =========================================================================
 In block : 15

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.851
 Number of config transfers               : 912
 Acceptance ratio (%)                     : 99.209
 New best estimate of DMC energy (au)     : -109.54236184
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335399
 Maximum distance from origin (au)        : 7.22470561

 Time taken in block    : : :       87.9900

 =========================================================================
 In block : 16

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.856
 Number of config transfers               : 864
 Acceptance ratio (%)                     : 99.210
 New best estimate of DMC energy (au)     : -109.54285750
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335399
 Maximum distance from origin (au)        : 7.97258208

 Time taken in block    : : :       86.6899

 =========================================================================
 In block : 17

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.858
 Number of config transfers               : 867
 Acceptance ratio (%)                     : 99.219
 New best estimate of DMC energy (au)     : -109.54218262
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335399
 Maximum distance from origin (au)        : 7.13435063

 Time taken in block    : : :       88.8201

 =========================================================================
 In block : 18

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.857
 Number of config transfers               : 886
 Acceptance ratio (%)                     : 99.216
 New best estimate of DMC energy (au)     : -109.54145544
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335400
 Maximum distance from origin (au)        : 6.96237934

 Time taken in block    : : :       88.3701

 =========================================================================
 In block : 19

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.856
 Number of config transfers               : 880
 Acceptance ratio (%)                     : 99.205
 New best estimate of DMC energy (au)     : -109.54183000
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 7.89511940

 Time taken in block    : : :       86.0500

 =========================================================================
 In block : 20

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.848
 Number of config transfers               : 866
 Acceptance ratio (%)                     : 99.215
 New best estimate of DMC energy (au)     : -109.54125383
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 8.10910560

 Time taken in block    : : :       88.5798

 =========================================================================
 In block : 21

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.852
 Number of config transfers               : 879
 Acceptance ratio (%)                     : 99.214
 New best estimate of DMC energy (au)     : -109.54127444
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 6.92475696

 Time taken in block    : : :       88.7300

 =========================================================================
 In block : 22

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.842
 Number of config transfers               : 866
 Acceptance ratio (%)                     : 99.209
 New best estimate of DMC energy (au)     : -109.54133496
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335400
 Maximum distance from origin (au)        : 6.94314423

 Time taken in block    : : :       86.5701

 =========================================================================
 In block : 23

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.848
 Number of config transfers               : 868
 Acceptance ratio (%)                     : 99.212
 New best estimate of DMC energy (au)     : -109.54162230
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335400
 Maximum distance from origin (au)        : 7.59173109

 Time taken in block    : : :       85.6101

 =========================================================================
 In block : 24

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.852
 Number of config transfers               : 829
 Acceptance ratio (%)                     : 99.216
 New best estimate of DMC energy (au)     : -109.54173365
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335399
 Maximum distance from origin (au)        : 8.45848538

 Time taken in block    : : :       87.9500

 =========================================================================
 In block : 25

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.852
 Number of config transfers               : 867
 Acceptance ratio (%)                     : 99.215
 New best estimate of DMC energy (au)     : -109.54183901
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335400
 Maximum distance from origin (au)        : 8.17545569

 Time taken in block    : : :       89.4900

 =========================================================================
 In block : 26

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.853
 Number of config transfers               : 874
 Acceptance ratio (%)                     : 99.208
 New best estimate of DMC energy (au)     : -109.54134755
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335400
 Maximum distance from origin (au)        : 7.97748277

 Time taken in block    : : :       91.7800

 =========================================================================
 In block : 27

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.852
 Number of config transfers               : 904
 Acceptance ratio (%)                     : 99.216
 New best estimate of DMC energy (au)     : -109.54192785
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 7.34992280

 Time taken in block    : : :       88.8201

 =========================================================================
 In block : 28

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.848
 Number of config transfers               : 855
 Acceptance ratio (%)                     : 99.211
 New best estimate of DMC energy (au)     : -109.54194980
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 6.74130938

 Time taken in block    : : :       87.2200

 =========================================================================
 In block : 29

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.856
 Number of config transfers               : 881
 Acceptance ratio (%)                     : 99.210
 New best estimate of DMC energy (au)     : -109.54210827
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 6.35288822

 Time taken in block    : : :       89.9600

 =========================================================================
 In block : 30

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.849
 Number of config transfers               : 841
 Acceptance ratio (%)                     : 99.209
 New best estimate of DMC energy (au)     : -109.54166497
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335402
 Maximum distance from origin (au)        : 7.57266977

 Time taken in block    : : :       86.7000

 =========================================================================
 In block : 31

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.846
 Number of config transfers               : 795
 Acceptance ratio (%)                     : 99.208
 New best estimate of DMC energy (au)     : -109.54164366
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335402
 Maximum distance from origin (au)        : 7.69877407

 Time taken in block    : : :       86.8899

 =========================================================================
 In block : 32

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.855
 Number of config transfers               : 880
 Acceptance ratio (%)                     : 99.211
 New best estimate of DMC energy (au)     : -109.54170766
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335401
 Maximum distance from origin (au)        : 7.39642606

 Time taken in block    : : :       88.8801

 =========================================================================
 In block : 33

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.857
 Number of config transfers               : 901
 Acceptance ratio (%)                     : 99.210
 New best estimate of DMC energy (au)     : -109.54188107
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335402
 Maximum distance from origin (au)        : 7.02590379

 Time taken in block    : : :       88.9600

 =========================================================================
 In block : 34

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.850
 Number of config transfers               : 888
 Acceptance ratio (%)                     : 99.213
 New best estimate of DMC energy (au)     : -109.54208552
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335402
 Maximum distance from origin (au)        : 6.85070738

 Time taken in block    : : :       86.2300

 =========================================================================
 In block : 35

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.853
 Number of config transfers               : 839
 Acceptance ratio (%)                     : 99.213
 New best estimate of DMC energy (au)     : -109.54231794
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335402
 Maximum distance from origin (au)        : 7.52185398

 Time taken in block    : : :       88.6899

 =========================================================================
 In block : 36

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.863
 Number of config transfers               : 909
 Acceptance ratio (%)                     : 99.208
 New best estimate of DMC energy (au)     : -109.54232804
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335403
 Maximum distance from origin (au)        : 6.44183293

 Time taken in block    : : :       90.8501

 =========================================================================
 In block : 37

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.853
 Number of config transfers               : 903
 Acceptance ratio (%)                     : 99.217
 New best estimate of DMC energy (au)     : -109.54235323
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335403
 Maximum distance from origin (au)        : 7.57390099

 Time taken in block    : : :       89.2202

 =========================================================================
 In block : 38

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.859
 Number of config transfers               : 884
 Acceptance ratio (%)                     : 99.226
 New best estimate of DMC energy (au)     : -109.54237753
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.00335404
 Maximum distance from origin (au)        : 7.70195711

 Time taken in block    : : :       91.1797

 =========================================================================
 In block : 39

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.848
 Number of config transfers               : 847
 Acceptance ratio (%)                     : 99.214
 New best estimate of DMC energy (au)     : -109.54220331
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335404
 Maximum distance from origin (au)        : 7.38874472

 Time taken in block    : : :       88.1201

 =========================================================================
 In block : 40

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.851
 Number of config transfers               : 898
 Acceptance ratio (%)                     : 99.216
 New best estimate of DMC energy (au)     : -109.54209525
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.00335404
 Maximum distance from origin (au)        : 7.39470759

 Time taken in block    : : :       86.9897

 =========================================================================
 In block : 41

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.857
 Number of config transfers               : 884
 Acceptance ratio (%)                     : 99.206
 New best estimate of DMC energy (au)     : -109.54235080
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335403
 Maximum distance from origin (au)        : 7.22056119

 Time taken in block    : : :       91.4502

 =========================================================================
 In block : 42

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.851
 Number of config transfers               : 892
 Acceptance ratio (%)                     : 99.217
 New best estimate of DMC energy (au)     : -109.54214055
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335403
 Maximum distance from origin (au)        : 8.05159151

 Time taken in block    : : :       98.8101

 =========================================================================
 In block : 43

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.855
 Number of config transfers               : 908
 Acceptance ratio (%)                     : 99.214
 New best estimate of DMC energy (au)     : -109.54217230
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335403
 Maximum distance from origin (au)        : 7.92653953

 Time taken in block    : : :       88.3496

 =========================================================================
 In block : 44

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.859
 Number of config transfers               : 905
 Acceptance ratio (%)                     : 99.219
 New best estimate of DMC energy (au)     : -109.54196571
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335404
 Maximum distance from origin (au)        : 7.30757773

 Time taken in block    : : :       90.1304

 =========================================================================
 In block : 45

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.844
 Number of config transfers               : 842
 Acceptance ratio (%)                     : 99.213
 New best estimate of DMC energy (au)     : -109.54146679
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335403
 Maximum distance from origin (au)        : 7.54365716

 Time taken in block    : : :       83.7100

 =========================================================================
 In block : 46

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.846
 Number of config transfers               : 881
 Acceptance ratio (%)                     : 99.216
 New best estimate of DMC energy (au)     : -109.54148631
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.00335404
 Maximum distance from origin (au)        : 7.64381138

 Time taken in block    : : :       85.5601

 =========================================================================
 In block : 47

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.847
 Number of config transfers               : 885
 Acceptance ratio (%)                     : 99.217
 New best estimate of DMC energy (au)     : -109.54144587
 Max no of attempts before accept move    : 4
 New best estimate of effective time step : 0.00335404
 Maximum distance from origin (au)        : 7.20261184

 Time taken in block    : : :       93.1699

 =========================================================================
 In block : 48

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.856
 Number of config transfers               : 841
 Acceptance ratio (%)                     : 99.206
 New best estimate of DMC energy (au)     : -109.54153330
 Max no of attempts before accept move    : 6
 New best estimate of effective time step : 0.00335404
 Maximum distance from origin (au)        : 7.01340396

 Time taken in block    : : :       88.1001

 =========================================================================
 In block : 49

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.848
 Number of config transfers               : 878
 Acceptance ratio (%)                     : 99.212
 New best estimate of DMC energy (au)     : -109.54155448
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335404
 Maximum distance from origin (au)        : 7.24883336

 Time taken in block    : : :       86.8701

 =========================================================================
 In block : 50

 Number of moves in block                 : 1000
 Load-balancing efficiency (%)            : 99.856
 Number of config transfers               : 896
 Acceptance ratio (%)                     : 99.219
 New best estimate of DMC energy (au)     : -109.54161496
 Max no of attempts before accept move    : 5
 New best estimate of effective time step : 0.00335405
 Maximum distance from origin (au)        : 7.11651836

 Time taken in block    : : :       88.9097


 Mixed estimators of the energies at the end of the run
 ------------------------------------------------------
 [All energies given in (au)]
 [All error bars obtained by reblocking]

 Total energy                 =     -109.541614957491 +/-        0.001054789189
 Kinetic energy (TI)          =      109.737888881113 +/-        0.031970156514
 Kinetic energy (KEI)         =      109.741578955941 +/-        0.031196090896
 Kinetic energy (FISQ)        =      109.734198806285 +/-        0.055565382156
 e-e interac. (Ewald/Coulomb) =       61.246261001224 +/-        0.016179412057
 e-i interaction (local)      =     -304.095467174952 +/-        0.036939793562
 Constant energy contribs.    =       23.566012260293

 Dump of raw reblock data
 ------------------------
 Number of data points collected = 50000
 Dumping reblock data for energy:
      mean:   -109.541614957491 +/-       0.001054789189
    stderr:      0.001054789189 +/-       0.000075863994
    errfac:      3.874332129499 +/-       0.278655025224
    N_corr:     15.010449449672 +/-       2.159204234545
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   2.722506E-04   8.609406E-07
            2   3.359763E-04   1.502562E-06
            4   4.173949E-04   2.639943E-06
            8   5.161166E-04   4.616656E-06
           16   6.282429E-04   7.947986E-06
           32   7.467593E-04   1.336271E-05
           64   8.584416E-04   2.173096E-05
          128   9.601752E-04   3.439633E-05
          256   1.050330E-03   5.327952E-05
          512   1.054789E-03   7.586399E-05  *** BEST ***
         1024   1.007649E-03   1.030274E-04
         2048   1.035384E-03   1.513032E-04
         4096   1.072427E-03   2.265204E-04
         8192   8.345753E-04   2.612256E-04
        16384   3.419836E-04   1.688213E-04
   ------------------------------------------------------

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

 Total CASINO CPU time  : : :     5352.0801
 Total CASINO real time : : :     5354.4502


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2017/12/02 12:49:55.325

Job finished: Сб дек  2 12:49:55 +07 2017
