problem with qm/mm geometry optimisation


Click here for full thread
Just Got Here
Hi all
I have installed nwchem6.1 to run some QM/MM calculations, and I'm currently trying to run the example from the manual for a geometry optimization.

this is the pdb coordinate file (the one available on the website)

ATOM      1  OW  WTR     1     -14.607   1.527 -13.927      340.60     O
ATOM      2 2HW  WTR     1     -14.518   0.692 -13.384      251.89     H
ATOM      3 3HW  WTR     1     -14.900   2.279 -13.338      320.12     H
END


and this is the input file I'm using, straight from the manual
  start wtr

  print debug

  prepare
  source wtr0.pdb
  new_top new_seq
  new_rst
  modify segment 1  quantum
  center
  orient
  solvate box 3.0
  update lists
  ignore
  write wtr_ref.rst
  write wtr_ref.pdb
  end

  task prepare

  md
  system wtr_ref
  end

  geometry
  pprint xyz
  end

  basis
  * library "6-31G"
  end

  dft
  xc b3lyp
  end

  qmmm
  region  qm   solvent
  maxiter 10   1000
  ncycles 5
  density espfit
  xyz    foo
  end

  task qmmm dft optimize

  ecce_print ecce


I'm getting this error message that I can't understand:

 NWChem Property Module
                              ----------------------


 geom_print: geometry handle invalid                     3
 geom_print: open geometies:  2
  1 geom_print: "geometry" -> "geometry"
  2 geom_print: "geometry" -> "full_geometry"
 geom_print: geometries in last accessed data base:  3
 driverinitial
 geometry
 full_geometry
 ------------------------------------------------------------------------
 property: geom_print ?        0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    41:   task qmmm dft optimize
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error related to the specified geometry
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section:                                                                                                                                                                                                                                              
0:0:property: geom_print ?:: 0
(rank:0 hostname:Gotei13 pid:12109):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0


I cannot figure out what's wrong. Are there any mistakes in the input? Could you share your experience about this?
System preparation (prepare module) works as expected, as does a single point calculation (I have tried running the QM/MM ESP charges calculation example from the manual)
Thank you in advance