Error When Running DNTMC module

  start

  # start or restart directive if a restart run

  MEMORY 1000 mb

  

  PERMANENT_DIR /scratch/wenxu/NWCHEM/

  # Globally accessible directory which the

  # rtdb (*.db) file will/does reside.

  

  basis "ao basis" spherical noprint

      * library 6-31++G**

  end

  # basis set directive for scf energies

  

  scf

      singlet

      rhf

      tol2e 1.0e-12

      vectors input atomic

      thresh 1.0e-06

      maxiter 200

      print none

  end

  # scf directive for scf energies

  

  geometry geom1 units angstroms noautosym nocenter noprint

  O  0.393676503613369      -1.743794626956820      -0.762291912129271

  H -0.427227157125777      -1.279138812526320      -0.924898279781319

  H  1.075463952717060      -1.095883929075060      -0.940073459864222

  symmetry c1

  end

  # geometry of a monomer with title "geom1"

  

  geometry geom2 units angstroms noautosym nocenter noprint

  N     6.36299e-08     0.00000     -0.670378

  H     0.916275     0.00000     -0.159874

  H     -0.458137     0.793517     -0.159874

  H     -0.458137     -0.793517     -0.159874

  symmetry c1

  end

  # geometry of another monomer with title "geom2"

  # other monomers may be included with different titles

  

  set subgroups_number 8

  # set directive which gives the number of subgroups

  # each group runs a separate MC simulation

  

  dntmc

  # DNTMC input block

      nspecies 2

      # The number of unique species (number of titled geometries

      # above)

      species geom1 geom2

      # An array of geometry titles (one for each

      # nspecies/geometry)

      nmol    5  5

      # An array stating the number of each

      # monomer/nspecies/geometry in simulation.

      temp  243.0

      mcsteps 1000000

      rmin 3.25

      rmax 12.25

      nob  10

      mprnt 10

      tdisp 0.04

      rdisp 0.06

      #print none fdist mcdata

       print debug fdist mcdata

      # this print line first sets the print-level to none

      # then it states that the *.fdist and *.mcdata.(#num)

      # files are to be written

      rconfig

      #dntmc_dir /home/bill/largefile

      # An accessible directory which to place the *.fdist,

      # *.mcdata.(#num), and *.restart.(#num) files.

      convergence 1.0D+00

  end

  

  task scf dntmc

  # task directive stating that energies are to be done at the scf

  #level of theory.

    I was trying to run the example file (given in the manual) for Dynamic Nucleation Theory Monte Carlo in NWCHEM6.0. However I got errors constantly. The errors are like following:

everyone should have an open file at this point

********** Setting Up DNTMC Info **********

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

Made it through initialization

********** Starting MC Loop ***************

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

 0: ARMCI aborting 0 (0).

 0: ARMCI aborting 0 (0).