TACC: Starting up job 4156465
TACC: Setting up parallel environment for MVAPICH2+mpispawn.
TACC: Starting parallel tasks...
TACC: MPI job exited with code: 1
 
TACC: Shutdown complete. Exiting.
---------

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                     The Cambridge Quantum Monte Carlo Code
                         CASINO v2.12.1 (7 March 2013)

      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: www.tcm.phy.cam.ac.uk/~mdt26/casino2.html

                      Current contact: mdt26 at cam.ac.uk

         No redistribution or modification without explicit permission.

 ------------------------------------------------------------------------------
 Started 2014/09/25 09:45:13.364

 Running in parallel on 16 processors.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  5
 NED (num down spin electrons)            :  5
 RUNTYPE (type of run)                    :  vmc_opt
 PSI_S  (form for [anti]symmetrizing wfn) :  slater
 ATOM_BASIS_TYPE (atom-centred orb basis) :  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
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 EVAL_DIPOLE_MOMENT                       :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  16
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/Variance minimization input parameters
 ==========================================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC timestep)                     :  2.0000E-01
 OPT_DTVMC (VMC timestep optimization)    :  1
 VMC_NSTEP (num VMC steps)                :  20000
 VMC_NCONFIG_WRITE (num configs to write) :  5000
 VMC_NBLOCK (num VMC blocks)              :  1
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 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_REWEIGHT (reweighting)                :  F
 VM_FILTER (filter outlying configs)      :  F
 VM_USE_E_GUESS (use guess energy)        :  F

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

 Number of diffusion types : 1

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

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

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

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

 Initialized from default internal seed.

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

 Reading parameters.casl
 =======================
 File parameters.casl not present.

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

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

 Title :  CCSD=(T,MaxCyc=200,ReadAmplitudes, SaveAmplitudes)/aug-cc-pVTZ Test

 Generating code                           :  Gaussian 09
 Method                                    :  RHF
 DFT functional                            :  none
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  Yes

 Total number of electrons                 :  10

 Basis set information

 Number of atoms                           :  3
 Number of shells                          :  21
 Number of basis fns                       :  53
 Number of primitives                      :  64
 Highest ang momentum                      :  3

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 N     0.000    0.000    1.458
                             1-   1  s
                                         4.346E+01    -3.801E-02
                                         2.710E+01     1.886E-01
                                         1.675E+01    -5.310E-01
                                         1.047E+01     9.369E-01
                                         6.551E+00    -7.535E-01
                                         2.626E+00    -7.100E-02
                                         1.180E+00     1.349E-01
                                         6.046E-01     1.897E-01
                                         2.817E-01     1.226E-01
                                         1.232E-01     2.178E-02
                             2-   2  s
                                         1.688E-01     1.877E-01
                             3-   3  s
                                         1.051E-01     1.316E-01
                             4-   6  p
                                         3.696E+01    -1.174E-01
                                         2.309E+01     5.054E-01
                                         1.442E+01    -1.290E+00
                                         9.016E+00     1.535E+00
                                         3.905E+00     6.019E-01
                                         2.023E+00     5.251E-01
                                         9.995E-01     3.827E-01
                                         4.678E-01     1.890E-01
                                         2.110E-01     5.546E-02
                                         9.070E-02     5.771E-03
                             7-   9  p
                                         2.125E-01     2.057E-01
                            10-  12  p
                                         5.800E-02     4.057E-02
                            13-  17  d
                                         8.297E-01     1.028E+00
                            18-  22  d
                                         2.402E-01     1.175E-01
   2 C     0.000    0.000   -1.188
                            23-  23  s
                                         3.137E+01    -2.282E-02
                                         1.954E+01     1.239E-01
                                         1.219E+01    -3.643E-01
                                         7.615E+00     6.577E-01
                                         4.758E+00    -5.266E-01
                                         1.923E+00    -1.035E-01
                                         1.196E+00     7.666E-02
                                         5.105E-01     1.736E-01
                                         2.180E-01     1.140E-01
                                         9.310E-02     2.068E-02
                            24-  24  s
                                         1.228E-01     1.478E-01
                            25-  25  s
                                         8.220E-02     1.094E-01
                            26-  28  p
                                         2.387E+01    -7.393E-02
                                         1.492E+01     2.980E-01
                                         9.324E+00    -7.221E-01
                                         5.830E+00     8.057E-01
                                         3.159E+00     3.327E-01
                                         1.975E+00     9.532E-02
                                         1.232E+00     3.767E-01
                                         5.080E-01     2.257E-01
                                         2.094E-01     7.401E-02
                                         8.630E-02     1.121E-02
                            29-  31  p
                                         1.419E-01     1.241E-01
                            32-  34  p
                                         4.140E-02     2.662E-02
                            35-  39  d
                                         5.586E-01     5.145E-01
                            40-  44  d
                                         1.518E-01     5.262E-02
   3 H     0.000    0.000   -3.078
                            45-  45  s
                                         4.020E+02     1.408E-03
                                         6.024E+01    -9.200E-03
                                         1.373E+01     6.703E-02
                                         3.905E+00     8.658E-02
                                         1.283E+00     1.232E-01
                                         4.655E-01     1.325E-01
                                         1.811E-01     8.647E-02
                                         7.279E-02     1.759E-02
                            46-  46  s
                                         1.390E-01     1.622E-01
                            47-  47  s
                                         3.240E-02     5.443E-02
                            48-  50  p
                                         7.405E-01     9.791E-01
                            51-  53  p
                                         1.427E-01     1.250E-01
 ------------------------------------------------------------------
 Single determinant :

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

 Pseudopotentials
 ================

 Ion type 1, atomic no 7, file=n_pp.data
 Title:  DF Pseudopotential in real space for N

 Number of grid points                   :  1551
 Pseudo-charge                           :  5.0
 Local cutoff radius (au)                :  1.162877
 Non-local cutoff radius (au)            :  1.117280
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  -.8722618285E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.5570968890E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.1613174105E-05

 Ion type 2, atomic no 6, file=c_pp.data
 Title:  DF Pseudopotential in real space for C

 Number of grid points                   :  1539
 Pseudo-charge                           :  4.0
 Local cutoff radius (au)                :  1.338721
 Non-local cutoff radius (au)            :  1.303493
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  -.9093144063E-05
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.2875805961E-05
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.2626158519E-05

 Ion type 3, atomic no 1, file=h_pp.data
 Title:  DF Pseudopotential in real space for H

 Number of grid points                   :  1405
 Pseudo-charge                           :  1.0
 Local cutoff radius (au)                :  0.495002
 Non-local cutoff radius (au)            :  0.495002
 Local potential angular momentum        :  2
 Deviation from z/r at cutoff radius     :  0.2173732305E-09
 Non-local potential angular momentum    :  0
 Deviation from vlocal at cutoff radius  :  0.2174136426E-09
 Non-local potential angular momentum    :  1
 Deviation from vlocal at cutoff radius  :  0.8912115490E-10

 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     1.45778873
    2   6   2         0.00000000     0.00000000    -1.18782785
    3   1   3         0.00000000     0.00000000    -3.07755399

 Molecule does not appear to have inversion symmetry.

 Neighbour analysis of the atoms in the molecule
 -----------------------------------------------
   Atom   N     R(Ang)     R(au)    Neighbours
   1 N    1     1.4000     2.6456   2 C    0 0 0

   2 C    1     1.0000     1.8897   3 H    0 0 0

   3 H    1     1.0000     1.8897   2 C    0 0 0

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

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

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

 Ionic repulsion energy (au)
 ===========================
 EIONION from file  : 10.778835760700
 Calculated EIONION : 10.778835769713

 Calculated and input nuclear repulsion energies agree.

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

 Title: DHA molecule

 Truncation order                   :  3

 U term:
  SET 1
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Expansion order (N_u)            :  4
   Spin dependence                  :  0
   Cutoff             (optimizable) :  1.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  4
   (In addition to the cutoff length.)

 Chi term:
  Number of sets                    :  3
  SET 1:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  1
   The atoms are:
    1
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  4
   Spin dependence                  :  0
   Cutoff             (optimizable) :  1.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  4
   (In addition to the cutoff length.)
  SET 2:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  1
   The atoms are:
    2
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  4
   Spin dependence                  :  0
   Cutoff             (optimizable) :  1.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  4
   (In addition to the cutoff length.)
  SET 3:
   Spherical harmonic l             :  0
   Spherical harmonic m             :  0
   Number of atoms in set           :  1
   The atoms are:
    3
   Electron-nucleus cusp not imposed in Jastrow
   Expansion order (N_chi)          :  4
   Spin dependence                  :  0
   Cutoff             (optimizable) :  1.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  4
   (In addition to the cutoff length.)

 F term:
  Number of sets                    :  3
  SET 1:
   Number of atoms in set           :  1
   The atoms are:
    1
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  4
   Expansion order (N_f_ee)         :  4
   Spin dependence                       :  0
   Cutoff             (optimizable) :  1.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  57
   (In addition to the cutoff length.)
  SET 2:
   Number of atoms in set           :  1
   The atoms are:
    2
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  4
   Expansion order (N_f_ee)         :  4
   Spin dependence                       :  0
   Cutoff             (optimizable) :  1.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  57
   (In addition to the cutoff length.)
  SET 3:
   Number of atoms in set           :  1
   The atoms are:
    3
   No constraints applied to avoid duplicating u.
   No constraints applied to avoid duplicating chi.
   Expansion order (N_f_eN)         :  4
   Expansion order (N_f_ee)         :  4
   Spin dependence                       :  0
   Cutoff             (optimizable) :  1.000000000000000E+00
   Not all coefficients supplied: rest assumed to be zero.
   No. of parameters in set         :  57
   (In addition to the cutoff length.)

 Finished reading Jastrow factor from correlation.data.

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

 Finished Jastrow setup.

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

 Non-local integration grids
 ===========================
 Ion type            :  1
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12

 Ion type            :  2
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12

 Ion type            :  3
 Non-local grid no.  :  4
 Lexact              :  5
 Number of points    :  12


 Setup complete.

 Writing parameters to correlation.out.0.

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


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

 No of up/down spin electrons initially associated with each ion:
 ----------------------------------------------------------------
 Element, # up-spin, # down-spin
 N             2          3
 C             2          2
 H             1          0
 [Use edist_by_ion/edist_by_iontype in input to change this]


 Running VMC equilibration (5000 moves).
  Performing timestep optimization.
  Optimized DTVMC:  4.1461E-01
 Done. [total CPU time: 0s]

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

 Starting VMC.

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

 Acceptance ratio         (%)  =  49.8991
 Diffusion constant  (Bohr^2)  = 2.9889E-02
 Correlation time     (steps)  = 1.0728E+00 +- 2.9912E-02
 Efficiency      (au^-2 s^-1)  = 9.8545E+03

  Block average energies (au)

  Total energy                       (au) =         -15.653920168867
  Standard error                        +/-           0.010895155968

  Kinetic energy KEI (used in Total) (au) =          10.546871512360
  Standard error                        +/-           0.036461178823

  Kinetic energy TI                  (au) =          10.615622286438
  Standard error                        +/-           0.225084811105

  Kinetic energy FISQ                (au) =          10.684373060515
  Standard error                        +/-           0.449774954700

  Potential energy                   (au) =         -36.979627450940
  Standard error                        +/-           0.038424145108

  e-e interaction                    (au) =          19.478612272918
  Standard error                        +/-           0.020145175524

  e-i interaction (local)            (au) =         -57.693782717703
  Standard error                        +/-           0.048535774009

  e-i interaction (non-local)        (au) =           1.235542993845
  Standard error                        +/-           0.025661758251

  Constant energy contributions      (au) =          10.778835769713

  Variance of local energy           (au) =           2.347548360086
  Standard error                        +/-           0.085634914940

  Maximum distance from origin       (au) =          11.388625660369


 Time taken in block    : : :        0.8059

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

 CALC_VARIANCE output:
 Variance of local energy (au/sim.cell) : 2.347548360086

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

 Reblocked VMC energy:      -15.653920168867 +/-        0.013570092734
 Bad reblock convergence. Too few data points? Standard error in standard
 error larger than 10%.

 Reblock data for energy:
      mean:    -15.653920168867 +/-       0.013570092734
    stderr:      0.013570092734 +/-       0.001554120324
    errfac:      1.245516151841 +/-       0.142643237836
    N_corr:      1.551310484497 +/-       0.355328913352
   ------------------------------------------------------
    Block len      Std error   Err in error
            1   1.089516E-02   2.179903E-04
            2   1.121002E-02   3.173213E-04
            4   1.193449E-02   4.779535E-04
            8   1.234805E-02   7.003337E-04
           16   1.343562E-02   1.081028E-03
           32   1.357009E-02   1.554120E-03  *** BEST ***
           64   1.342812E-02   2.190848E-03
          128   1.439444E-02   3.402565E-03
          256   1.687772E-02   5.975765E-03
          512   1.941090E-02   1.047885E-02
   ------------------------------------------------------

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


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

 ==================================================
 PERFORMING VARIANCE MINIMIZATION CALCULATION No. 1
 ==================================================


 ERROR : COPY_CONFIG_FILE
 Problem reading FIDET for config 1.

 CASINO internal traceback:
  Problem detected at COPY_CONFIG_FILE
  Called from SETUP
  Called from MAIN

 ------------------------------------------------------------------------------

