CASINO v2.13.503 [Mike Towler] (19 May 2015)
Running on kbob-G41MT-S2 [linuxpc-gcc-parallel]
Binary compiled in opt mode
Job started: Вс. сент. 20 11:15:35 KRAT 2015
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                     The Cambridge Quantum Monte Carlo Code
                  CASINO v2.13.503 [Mike Towler] (19 May 2015)

      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 2015/09/20 11:15:37.118

 Running in parallel using 2 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  28
 NED (num down spin electrons)            :  28
 RUNTYPE (type of run)                    :  vmc_opt
 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) :  T
 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)      :  2
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/MAD minimization input parameters
 =====================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC timestep)                     :  1.0000E-01
 OPT_DTVMC (VMC timestep optimization)    :  1
 VMC_NSTEP (num VMC steps)                :  1000
 VMC_NCONFIG_WRITE (num configs to write) :  1000
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  500
 VMC_DECORR_PERIOD (length of inner loop) :  10
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  6
 POSTFIT_VMC (perform post-fit VMC calc)  :  T
 POSTFIT_KEEP_CFG (keep post-fit VMC cfgs):  F
 OPT_NOCTF_CYCLES (fixed cutoff cycles)   :  0
 OPT_INFO (information level)             :  2
 OPT_JASTROW (opt Jastrow factor)         :  T
 OPT_DET_COEFF (opt det coeffs)           :  F
 OPT_ORBITALS (opt orbitals)              :  F
 OPT_BACKFLOW (opt backflow params)       :  F
 OPT_FIXNL (fix nonlocal energy)          :  T
 OPT_MAXITER (max num iterations)         :  10
 OPT_MAXEVAL (max num evaluations)        :  200
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 VM_USE_E_GUESS (use guess energy)        :  F

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

 Number of diffusion types : 1

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

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

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

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

 Initialized from default internal seed.

 Reading correlation.data
 ========================
 Header:
   Cubane def2-QZVPP-RI
 Version of correlation.data : 1
 A Jastrow factor is present in correlation.data.

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

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

 Title : TITLE

 Generating code                           :  molden2qmc version: 2.4.0
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  56

 Basis set information

 Number of atoms                           :  16
 Number of shells                          :  136
 Number of basis fns                       :  360
 Number of primitives                      :  224
 Highest ang momentum                      :  4

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 H     2.682   -2.682    2.682
                             1-   1  s
                                         3.406E+01     2.556E-01
                                         5.124E+00     4.614E-01
                                         1.165E+00     6.811E-01
                             2-   2  s
                                         3.272E-01     3.084E-01
                             3-   3  s
                                         1.031E-01     1.296E-01
                             4-   6  p
                                         1.407E+00     2.184E+00
                             7-   9  p
                                         3.880E-01     4.365E-01
                            10-  14  d
                                         1.057E+00     1.814E+00
   2 C     1.484   -1.484    1.484
                            15-  15  s
                                         1.358E+04     5.436E-01
                                         2.035E+03     1.015E+00
                                         4.632E+02     1.732E+00
                                         1.312E+02     2.691E+00
                                         4.285E+01     3.604E+00
                                         1.558E+01     3.703E+00
                            16-  16  s
                                         6.207E+00     1.838E+00
                                         2.576E+00     5.448E-01
                            17-  17  s
                                         5.770E-01     4.718E-01
                            18-  18  s
                                         2.297E-01     2.365E-01
                            19-  19  s
                                         9.516E-02     1.221E-01
                            20-  22  p
                                         3.470E+01     1.360E+00
                                         7.958E+00     1.451E+00
                                         2.378E+00     1.271E+00
                                         8.143E-01     8.026E-01
                            23-  25  p
                                         2.889E-01     3.019E-01
                            26-  28  p
                                         1.006E-01     8.073E-02
                            29-  33  d
                                         1.097E+00     1.935E+00
                            34-  38  d
                                         3.180E-01     2.216E-01
                            39-  45  f
                                         7.610E-01     7.963E-01
   3 H     2.682   -2.682   -2.682
   4 C     1.484   -1.484   -1.484
   5 H     2.682    2.682    2.682
   6 C     1.484    1.484    1.484
   7 H     2.682    2.682   -2.682
   8 C     1.484    1.484   -1.484
   9 H    -2.682    2.682   -2.682
  10 C    -1.484    1.484   -1.484
  11 H    -2.682    2.682    2.682
  12 C    -1.484    1.484    1.484
  13 H    -2.682   -2.682    2.682
  14 C    -1.484   -1.484    1.484
  15 H    -2.682   -2.682   -2.682
  16 C    -1.484   -1.484   -1.484
 ------------------------------------------------------------------
 Single determinant :

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

 Pseudopotentials
 ================
 No pseudopotential for H - treating as all-electron.
 No pseudopotential for C - treating as all-electron.

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   1   1         2.68227727    -2.68227727     2.68227727
    2   6   2         1.48437988    -1.48437988     1.48437988
    3   1   1         2.68227727    -2.68227727    -2.68227727
    4   6   2         1.48437988    -1.48437988    -1.48437988
    5   1   1         2.68227727     2.68227727     2.68227727
    6   6   2         1.48437988     1.48437988     1.48437988
    7   1   1         2.68227727     2.68227727    -2.68227727
    8   6   2         1.48437988     1.48437988    -1.48437988
    9   1   1        -2.68227727     2.68227727    -2.68227727
   10   6   2        -1.48437988     1.48437988    -1.48437988
   11   1   1        -2.68227727     2.68227727     2.68227727
   12   6   2        -1.48437988     1.48437988     1.48437988
   13   1   1        -2.68227727    -2.68227727     2.68227727
   14   6   2        -1.48437988    -1.48437988     1.48437988
   15   1   1        -2.68227727    -2.68227727    -2.68227727
   16   6   2        -1.48437988    -1.48437988    -1.48437988

 Molecule appears to have inversion symmetry.

 Neighbour analysis of the atoms in the molecule
 -----------------------------------------------
   Atom   N     R(Ang)     R(au)    Neighbours
   1 H    1     1.0979     2.0748   2 C    0 0 0

   2 C    1     1.0979     2.0748   1 H    0 0 0

   3 H    1     1.0979     2.0748   4 C    0 0 0

   4 C    1     1.0979     2.0748   3 H    0 0 0

   5 H    1     1.0979     2.0748   6 C    0 0 0

   6 C    1     1.0979     2.0748   5 H    0 0 0

   7 H    1     1.0979     2.0748   8 C    0 0 0

   8 C    1     1.0979     2.0748   7 H    0 0 0

   9 H    1     1.0979     2.0748  10 C    0 0 0

  10 C    1     1.0979     2.0748   9 H    0 0 0

  11 H    1     1.0979     2.0748  12 C    0 0 0

  12 C    1     1.0979     2.0748  11 H    0 0 0

  13 H    1     1.0979     2.0748  14 C    0 0 0

  14 C    1     1.0979     2.0748  13 H    0 0 0

  15 H    1     1.0979     2.0748  16 C    0 0 0

  16 C    1     1.0979     2.0748  15 H    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  : 366.412268601600
 Calculated EIONION : 366.412268601969

 Calculated and input nuclear repulsion energies agree.

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

 Title: Insert title here

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  1
   Spin dependence                  :  1
   Cutoff             (optimizable) :  5.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  2
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  2
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  8
   The atoms are:
    1    3    5    7    9   11   13   15
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  1
   Spin dependence                  :  0
   Cutoff             (optimizable) :  5.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  1
   (In addition to the cutoff length.)
  SET 2:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  8
   The atoms are:
    2    4    6    8   10   12   14   16
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  1
   Spin dependence                  :  0
   Cutoff             (optimizable) :  5.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  1
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  2
  SET 1:
   Number of atoms in set           :  8
   The atoms are:
    1    3    5    7    9   11   13   15
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  1
   Expansion order (N_f_ee)         :  1
   Spin dependence                       :  1
   Cutoff             (optimizable) :  3.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  2
   (In addition to the cutoff length.)
  SET 2:
   Number of atoms in set           :  8
   The atoms are:
    2    4    6    8   10   12   14   16
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  1
   Expansion order (N_f_ee)         :  1
   Spin dependence                       :  1
   Cutoff             (optimizable) :  3.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  2
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

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

 Writing GJASTROW conversion to "parameters_converted.casl".
 Successfully converted U term.
 Successfully converted Chi term.
 Successfully converted f term.
 Conversion done.

 Finished Jastrow setup.

 Initial Jastrow set is empty.
 Will not use a Jastrow factor in first VMC run.


 Setup complete.

 Time taken in setup    : : :        4.1100

 TEST RUN only.
 Quitting.

 Total CASINO CPU time  : : :        4.1100
 Total CASINO real time : : :        8.8280


 Subroutine timers deactivated (use TIMING_INFO input keyword)

 =========================================================================
 Ends 2015/09/20 11:15:45.945

Job finished: Вс. сент. 20 11:15:45 KRAT 2015
