CASINO v2.13.740 [Mike Towler] (21 November 2018)
Running on vladimir-Kubuntu-16 [linuxpc-gcc-parallel.openblas]
Binary compiled in opt mode
Job started: Вт июн  4 22:19:43 +07 2019
 ------------------------------------------------------------------------------

                   #####
                  ##   ##    ##     ####   ##  #   ##   ####
                  ##        ####   ##      ##  ##  ##  ##  ##
                  ##       ##  ##   ####   ##  ### ##  ##  ##
                  ##       ######      ##  ##  ## ###  ##  ##
                  ##   ##  ##  ##  ##  ##  ##  ##  ##  ##  ##
                   #####   ##  ##   ####   ##  ##   #   ####

                     The Cambridge Quantum Monte Carlo Code
               CASINO v2.13.740 [Mike Towler] (21 November 2018)

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

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

                     CASINO web page: vallico.net/casinoqmc

                      Current contact: mdt26 at cantab.net

 ------------------------------------------------------------------------------
 Started 2019/06/04 22:19:43.510

 Running in parallel using 8 MPI processes.

 General input parameters
 ========================
 NEU (num up spin electrons)              :  2
 NED (num down spin electrons)            :  1
 RUNTYPE (type of run)                    :  vmc
 PSI_S  (form for [anti]symmetrizing wfn) :  geminal
 ATOM_BASIS_TYPE (atom-centred orb basis) :  gaussian
 INTERACTION (interaction type)           :  coulomb
 TESTRUN (read input data,print and stop) :  F
 PERIODIC                                 :  F
 COMPLEX_WF (complex Slater wave fn.)     :  F
 NEIGHPRINT (neighbour analysis)          :  0
 USE_JASTROW (use Jastrow factor)         :  F
 BACKFLOW (use backflow corrections)      :  F
 USE_ORBMODS (use orbitals modifications) :  F
 CUSP_CORRECTION                          :  T
 MOLGSCREENING                            :  F
 NON_LOCAL_GRID (NL integration grid)     :  4
 E_OFFSET (energy offset)                 :  0.0000
 ESUPERCELL                               :  F
 GAUTOL  (Gaussian evaluation tolerance)  :  7.0
 SPARSE                                   :  F
 DIPOLE_MOMENT                            :  F
 CHECKPOINT (checkpointing level)         :  1
 CHECKPOINT_NCPU (chkpnt group size)      :  8
 CON_LOC (Dir to read/write config.*)     :  ./
 RELATIVISTIC                             :  F

 VMC input parameters
 ====================
 NEWRUN (start new run)                   :  T
 VMC_METHOD (choice of VMC algorithm)     :  1
 DTVMC (VMC time step)                    :  1.0000E-01
 OPT_DTVMC (VMC time-step optimization)   :  1
 VMC_NSTEP (num VMC steps)                :  10000000
 VMC_NCONFIG_WRITE (num configs to write) :  0
 VMC_NBLOCK (num VMC blocks)              :  10
 VMC_EQUIL_NSTEP (num equil steps)        :  5000
 VMC_DECORR_PERIOD (length of inner loop) :  0 (automatic)
 VMC_AVE_PERIOD (hist reduction factor)   :  1
 VMC_SAMPLING                             :  standard
 MAKEMOVIE                                :  F
 FORCES                                   :  F

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

 Number of diffusion types : 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 MPI process 0     :  47982537

 Initialized with seed derived from timer.

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

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

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

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

 Title : TITLE

 Generating code                           :  molden2qmc version: 4.0.3
 Method                                    :
 DFT functional                            :
 Periodicity                               :  0 (molecule)
 Spin restricted?                          :  No

 Total number of electrons                 :  3

 Basis set information

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

 Gaussian basis sets:
 ------------------------------------------------------------------
   Atom  x(au)  y(au)  z(au)    No. Type  Exponent    Coefficients
 ------------------------------------------------------------------
   1 Li    0.000    0.000    0.000
                             1-   1  s
                                         1.469E+03     1.295E-01
                                         2.205E+02     2.402E-01
                                         5.026E+01     3.990E-01
                                         1.424E+01     5.701E-01
                                         4.581E+00     6.308E-01
                                         1.580E+00     4.549E-01
                                         5.640E-01     1.274E-01
                                         7.345E-02     9.800E-04
                             2-   2  s
                                         1.469E+03    -3.805E-02
                                         2.205E+02    -7.058E-02
                                         5.026E+01    -1.183E-01
                                         1.424E+01    -1.732E-01
                                         4.581E+00    -2.046E-01
                                         1.580E+00    -1.808E-01
                                         5.640E-01    -1.186E-01
                                         7.345E-02     1.084E-01
                             3-   3  s
                                         2.805E-02     4.885E-02
                             4-   6  p
                                         1.534E+00     9.248E-02
                                         2.749E-01     6.583E-02
                                         7.362E-02     4.562E-02
                             7-   9  p
                                         2.403E-02     1.349E-02
                            10-  14  d
                                         1.239E-01     4.259E-02
 ------------------------------------------------------------------
 Single determinant :

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

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

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

 Simulation cell : Finite (atomic/molecular geometry)

 Atom Atno  Type              Position (Cartesian au)
 -------------------------------------------------------------
    1   3   1         0.00000000     0.00000000     0.00000000


 Neighbour analysis of single atom not required.

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

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

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

 Geminal setup
 =============
 Using a pool of 14 orbitals.
 Percentage of non-zero geminal matrix elements: 6%
 The geminal matrices will be represented by sparse matrices.


 Setup complete.

 Time taken in setup    : : :        0.0600

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


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

 Running VMC equilibration (5000 moves).
  Performing time-step optimization.
  DTVMC #1:   1.0000E-01 (optimized)
  DTVMC #2:   1.0000E-01 (optimized)
 Done. [total CPU time: 0s]

 Finding optimal inner loop length (4000 additional moves).
  Optimized vmc_decorr_period: 1
 Done. [total CPU time: 0s]

 Kinetic energy test failed: analytical derivatives misbehave.

 Starting VMC.

 ERROR : VMC_MAIN
 Floating-point exception reported when calculating energy. Don't know what to
 do, so stopping. Please file a bug report.

 Set TIMING_INFO to T for internal traceback.

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


--Output from node #1--


 ERROR : VMC_MAIN
 Floating-point exception reported when calculating energy. Don't know what to
 do, so stopping. Please file a bug report.

 Set TIMING_INFO to T for internal traceback.

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



--Output from node #2--


 ERROR : VMC_MAIN
 Floating-point exception reported when calculating energy. Don't know what to
 do, so stopping. Please file a bug report.

 Set TIMING_INFO to T for internal traceback.

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



--Output from node #3--


 ERROR : VMC_MAIN
 Floating-point exception reported when calculating energy. Don't know what to
 do, so stopping. Please file a bug report.

 Set TIMING_INFO to T for internal traceback.

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



--Output from node #4--


 ERROR : VMC_MAIN
 Floating-point exception reported when calculating energy. Don't know what to
 do, so stopping. Please file a bug report.

 Set TIMING_INFO to T for internal traceback.

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



--Output from node #5--


 ERROR : VMC_MAIN
 Floating-point exception reported when calculating energy. Don't know what to
 do, so stopping. Please file a bug report.

 Set TIMING_INFO to T for internal traceback.

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



--Output from node #6--


 ERROR : VMC_MAIN
 Floating-point exception reported when calculating energy. Don't know what to
 do, so stopping. Please file a bug report.

 Set TIMING_INFO to T for internal traceback.

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



--Output from node #7--


 ERROR : VMC_MAIN
 Floating-point exception reported when calculating energy. Don't know what to
 do, so stopping. Please file a bug report.

 Set TIMING_INFO to T for internal traceback.

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



--Job's stderr--

--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 3 in communicator MPI_COMM_WORLD
with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
[vladimir-Kubuntu-16:12658] 6 more processes have sent help message help-mpi-api.txt / mpi-abort
[vladimir-Kubuntu-16:12658] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages

Job finished: Вт июн  4 22:19:43 +07 2019
