CASINO v2.13.673 [Mike Towler] (28 December 2017)
Running on vladimir-Kubuntu-16 [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Сб дек 30 02:05:56 +07 2017
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                     The Cambridge Quantum Monte Carlo Code
               CASINO v2.13.673 [Mike Towler] (28 December 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

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 Started 2017/12/30 02:05:57.031

 Running in parallel using 8 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  3
 NED (num down spin electrons)            :  2
 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
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  8
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC/optimization 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)                :  10000
 VMC_NCONFIG_WRITE (num configs to write) :  10000
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F
 OPT_CYCLES (num optimization cycles)     :  9
 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)          :  F
 OPT_MAXITER (max num iterations)         :  10
 VM_SMOOTH_LIMITS (smooth limiting)       :  T
 EMIN_XI_VALUE (xi parameter)             :  1.0

 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 : 2

 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            :  57634464

 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?                          :  No

 Total number of electrons                 :  5

 Basis set information

 Number of atoms                           :  1
 Number of shells                          :  10
 Number of basis fns                       :  30
 Number of primitives                      :  24
 Highest ang momentum                      :  4

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 B     0.000    0.000    0.000
                             1-   1  s
                                         5.473E+03     2.564E-01
                                         8.209E+02     4.778E-01
                                         1.868E+02     8.052E-01
                                         5.283E+01     1.201E+00
                                         1.708E+01     1.455E+00
                                         5.999E+00     1.210E+00
                                         2.208E+00     4.477E-01
                             2-   2  s
                                         5.473E+03     1.131E-03
                                         8.209E+02     1.700E-03
                                         5.283E+01    -1.090E-02
                                         1.708E+01    -5.301E-02
                                         5.999E+00    -1.486E-01
                                         2.208E+00    -2.236E-01
                                         2.415E-01     2.633E-01
                             3-   3  s
                                         5.879E-01     4.785E-01
                             4-   4  s
                                         8.610E-02     1.133E-01
                             5-   7  p
                                         1.205E+01     1.246E+00
                                         2.613E+00     1.123E+00
                                         7.475E-01     8.152E-01
                             8-  10  p
                                         2.385E-01     2.376E-01
                            11-  13  p
                                         7.698E-02     5.780E-02
                            14-  18  d
                                         6.610E-01     7.976E-01
                            19-  23  d
                                         1.990E-01     9.759E-02
                            24-  30  f
                                         4.900E-01     2.957E-01
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--Job's stderr--

[vladimir-Kubuntu-16:17932] *** An error occurred in MPI_Bcast
[vladimir-Kubuntu-16:17932] *** reported by process [234618881,2]
[vladimir-Kubuntu-16:17932] *** on communicator MPI_COMM_WORLD
[vladimir-Kubuntu-16:17932] *** MPI_ERR_TRUNCATE: message truncated
[vladimir-Kubuntu-16:17932] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
[vladimir-Kubuntu-16:17932] ***    and potentially your MPI job)
[vladimir-Kubuntu-16:17924] 1 more process has sent help message help-mpi-errors.txt / mpi_errors_are_fatal
[vladimir-Kubuntu-16:17924] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages

Job finished: Сб дек 30 02:05:57 +07 2017
