NWChem 6.1.1 and Intel MPI with MKL


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When I attempt to run the job on multiple nodes, the job completely fails with ARMCI errors.

Here are the relevant files.

The bash environment variables and .nwchemrc files are the same as above.

PBS Job Submission Script
#PBS -S /bin/bash
#PBS -l nodes=node012:ppn=4+node013:ppn=4,walltime=10:00:00,naccesspolicy=singlejob
#PBS -o $HOME/nwchem_test/ouput.txt
#PBS -e $HOME/nwchem_test/error.txt

#Changes working directory to your home directory
cd $HOME/nwchem_test

#Counts up number of node names listed in $PBS_NODEFILE, and sets $NODESIZE to that number
PROCNUM=`wc -l < $PBS_NODEFILE`

mpirun -np $PROCNUM -machinefile $PBS_NODEFILE -x PYTHONHOME -x PYTHONVERSION -x USE_PYTHON64 -x PATH -x LD_LIBRARY_PATH -x NWCHEM_TOP $NWCHEM_TOP/bin/nwchem $HOME/nwchem_test/h2o.nw


Output File
 argument  1 = /pathtouserhome/nwchem_test/h2o.nw
 argument  1 = /pathtouserhome/nwchem_test/h2o.nw
 argument  1 = /pathtouserhome/nwchem_test/h2o.nw
 argument  1 = /pathtouserhome/nwchem_test/h2o.nw
 argument  1 = /pathtouserhome/nwchem_test/h2o.nw
 argument  1 = /pathtouserhome/nwchem_test/h2o.nw
 argument  1 = /pathtouserhome/nwchem_test/h2o.nw
 argument  1 = /pathtouserhome/nwchem_test/h2o.nw
 


============================== echo of input deck ==============================
 


============================== echo of input deck ==============================
echo
start h2o

memory global 40 mb stack 23 mb heap 5 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

scf
 rohf
 singlet
end

task scf gradient

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


echo
start h2o

memory global 40 mb stack 23 mb heap 5 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

scf
 rohf
 singlet
end

task scf gradient

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


 


============================== echo of input deck ==============================
echo
start h2o

memory global 40 mb stack 23 mb heap 5 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

scf
 rohf
 singlet
end

task scf gradient

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


                                         
                                         
 
 
             Northwest Computational Chemistry Package (NWChem) 6.1.1
             --------------------------------------------------------
 
 
                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352
 
                              Copyright (c) 1994-2012
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute
 
             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file
 
                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname      = node012.local
    program       = /share/apps/NWChem/bin/nwchem
    date          = Wed Apr 24 12:18:38 2013

    compiled      = Tue_Apr_23_16:29:12_2013
    source        = /pathtouserhome/csoft/nwchem-6.1.1-src
    nwchem branch = 6.1.1
    input         = /pathtouserhome/nwchem_test/h2o.nw
    prefix        = h2o.
    data base     = ./h2o.db
    status        = startup
    nproc         =        1
    time left     =     -1s



           Memory information
           ------------------

    heap     =     655361 doubles =      5.0 Mbytes
    stack    =    3014657 doubles =     23.0 Mbytes
    global   =    5242880 doubles =     40.0 Mbytes (distinct from heap & stack)
    total    =    8912898 doubles =     68.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
           ---------------------
 
  0 permanent = .
  0 scratch   = .
 
 
 


============================== echo of input deck ==============================
echo
start h2o

memory global 40 mb stack 23 mb heap 5 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
 
 
                                NWChem Input Module
                                -------------------
 
 
  H library 6-31g*
end

scf
 rohf
 singlet
end

task scf gradient

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


                                         
                                         
 
 
             Northwest Computational Chemistry Package (NWChem) 6.1.1
             --------------------------------------------------------
 
 
                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352
 
                              Copyright (c) 1994-2012
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute
 
             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file
 
                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname      = node012.local
    program       = /share/apps/NWChem/bin/nwchem
    date          = Wed Apr 24 12:18:38 2013

    compiled      = Tue_Apr_23_16:29:12_2013
    source        = /pathtouserhome/csoft/nwchem-6.1.1-src
    nwchem branch = 6.1.1
    input         = /pathtouserhome/nwchem_test/h2o.nw
    prefix        = h2o.
    data base     = ./h2o.db
    status        = startup
    nproc         =        1
    time left     =     -1s



           Memory information
           ------------------

    heap     =     655361 doubles =      5.0 Mbytes
    stack    =    3014657 doubles =     23.0 Mbytes
    global   =    5242880 doubles =     40.0 Mbytes (distinct from heap & stack)
    total    =    8912898 doubles =     68.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
           ---------------------
 
  0 permanent = .
  0 scratch   = .
 
 
 
 
                                NWChem Input Module
                                -------------------
 
 
 C2V symmetry detected
 


============================== echo of input deck ==============================

          ------
          auto-z
          ------
 


============================== echo of input deck ==============================
echo
start h2o

memory global 40 mb stack 23 mb heap 5 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

scf
 rohf
 singlet
end

task scf gradient

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


 


============================== echo of input deck ==============================
echo
start h2o

memory global 40 mb stack 23 mb heap 5 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

scf
 rohf
 singlet
end

task scf gradient

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


echo
start h2o

memory global 40 mb stack 23 mb heap 5 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

scf
 rohf
 singlet
end

task scf gradient

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


 


============================== echo of input deck ==============================
echo
start h2o

memory global 40 mb stack 23 mb heap 5 mb

geometry units au
 O 0       0        0
 H 0       1.430   -1.107
 H 0      -1.430   -1.107
end


basis
  O library 6-31g*
  H library 6-31g*
end

scf
 rohf
 singlet
end
  Warning: test file already existed: ./h2o.dir_check_p.0

task scf gradient

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


  Warning: test file already existed: ./h2o.dir_check_p.0
  Warning: test file already existed: ./h2o.dir_check_s.0
                                         
                                         
 
 
             Northwest Computational Chemistry Package (NWChem) 6.1.1
             --------------------------------------------------------
 
 
                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352
 
                              Copyright (c) 1994-2012
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute
 
             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file
 
                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname      = node011.local
    program       = /share/apps/NWChem/bin/nwchem
    date          = Wed Apr 24 12:18:38 2013

    compiled      = Tue_Apr_23_16:29:12_2013
    source        = /pathtouserhome/csoft/nwchem-6.1.1-src
    nwchem branch = 6.1.1
    input         = /pathtouserhome/nwchem_test/h2o.nw
    prefix        = h2o.
    data base     = ./h2o.db
    status        = startup
    nproc         =        1
    time left     =     -1s



           Memory information
           ------------------

    heap     =     655361 doubles =      5.0 Mbytes
    stack    =    3014657 doubles =     23.0 Mbytes
    global   =    5242880 doubles =     40.0 Mbytes (distinct from heap & stack)
    total    =    8912898 doubles =     68.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
           ---------------------
 
  0 permanent = .
  0 scratch   = .
 
 
                                         
                                         
 
 
             Northwest Computational Chemistry Package (NWChem) 6.1.1
             --------------------------------------------------------
 
 
                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352
 
                              Copyright (c) 1994-2012
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute
 
             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file
 
                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname      = node011.local
    program       = /share/apps/NWChem/bin/nwchem
    date          = Wed Apr 24 12:18:38 2013

    compiled      = Tue_Apr_23_16:29:12_2013
    source        = /pathtouserhome/csoft/nwchem-6.1.1-src
    nwchem branch = 6.1.1
    input         = /pathtouserhome/nwchem_test/h2o.nw
    prefix        = h2o.
    data base     = ./h2o.db
    status        = startup
    nproc         =        1
    time left     =     -1s



           Memory information
           ------------------

    heap     =     655361 doubles =      5.0 Mbytes
    stack    =    3014657 doubles =     23.0 Mbytes
    global   =    5242880 doubles =     40.0 Mbytes (distinct from heap & stack)
    total    =    8912898 doubles =     68.0 Mbytes
    verify   = yes
    hardfail = no 


           Directory information
 C2V symmetry detected
           ---------------------
 
  0 permanent = .
  0 scratch   = .
 
 

          ------
          auto-z
          ------
 
 
                                NWChem Input Module
                                -------------------
 
 
 
 
                                NWChem Input Module
                                -------------------
 
 
 C2V symmetry detected

          ------
          auto-z
          ------
 C2V symmetry detected

          ------
          auto-z
          ------
 
 
                             Geometry "geometry" -> ""
                             -------------------------
 
 Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.22140000
    2 H                    1.0000    -1.43000000     0.00000000    -0.88560000
    3 H                    1.0000     1.43000000     0.00000000    -0.88560000
 
      Atomic Mass 
      ----------- 
 
      O                 15.994910
      H                  1.007825
 

 Effective nuclear repulsion energy (a.u.)       9.1971984402

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
      Symmetry information
      --------------------
 
 Group name             C2v       
 Group number             16
 Group order               4
 No. of unique centers     2
 
      Symmetry unique atoms
 
     1    2
 


                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles
 
      Type          Name      I     J     K     L     M      Value
      ----------- --------  ----- ----- ----- ----- ----- ----------
    1 Stretch                  1     2                       0.95697
    2 Stretch                  1     3                       0.95697
    3 Bend                     2     1     3               104.51124
 
 
            XYZ format geometry
            -------------------
     3
 geometry
 O                     0.00000000     0.00000000     0.11715984
 H                    -0.75672347     0.00000000    -0.46863937
 H                     0.75672347     0.00000000    -0.46863937
 
 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |       a.u.
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.80841  |     1.80841
    3 H                |   1 O                |     1.80841  |     1.80841
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |   104.51
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================



 
 
                             Geometry "geometry" -> ""
                             -------------------------
 
 Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.22140000
    2 H                    1.0000    -1.43000000     0.00000000    -0.88560000
    3 H                    1.0000     1.43000000     0.00000000    -0.88560000
 
      Atomic Mass 
      ----------- 
 
      O                 15.994910
      H                  1.007825
 

 Effective nuclear repulsion energy (a.u.)       9.1971984402

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
      Symmetry information
      --------------------
 
 Group name             C2v       
 Group number             16
 Group order               4
 No. of unique centers     2
 
      Symmetry unique atoms
 
     1    2
 


                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles
 
      Type          Name      I     J     K     L     M      Value
      ----------- --------  ----- ----- ----- ----- ----- ----------
    1 Stretch                  1     2                       0.95697
    2 Stretch                  1     3                       0.95697
    3 Bend                     2     1     3               104.51124
 
 
            XYZ format geometry
            -------------------
     3
 geometry
 O                     0.00000000     0.00000000     0.11715984
 H                    -0.75672347     0.00000000    -0.46863937
 H                     0.75672347     0.00000000    -0.46863937
 
 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |       a.u.
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.80841  |     1.80841
    3 H                |   1 O                |     1.80841  |     1.80841
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |   104.51
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================



  library name resolved from: .nwchemrc
  library file name is: </share/apps/NWChem/data/libraries/>
  
                      Basis "ao basis" -> "" (cartesian)
                      -----
  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.48467170E+03  0.001831
  1 S  8.25234950E+02  0.013950
  1 S  1.88046960E+02  0.068445
  1 S  5.29645000E+01  0.232714
  1 S  1.68975700E+01  0.470193
  1 S  5.79963530E+00  0.358521
 
  2 S  1.55396160E+01 -0.110778
  2 S  3.59993360E+00 -0.148026
  2 S  1.01376180E+00  1.130767
 
  3 P  1.55396160E+01  0.070874
  3 P  3.59993360E+00  0.339753
  3 P  1.01376180E+00  0.727159
 
  4 S  2.70005800E-01  1.000000
 
  5 P  2.70005800E-01  1.000000
 
  6 D  8.00000000E-01  1.000000
 
  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.87311370E+01  0.033495
  1 S  2.82539370E+00  0.234727
  1 S  6.40121700E-01  0.813757
 
  2 S  1.61277800E-01  1.000000
 


 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31g*                  6       15   3s2p1d
 H                           6-31g*                  2        2   2s


  library name resolved from: .nwchemrc
  library file name is: </share/apps/NWChem/data/libraries/>
  
                      Basis "ao basis" -> "" (cartesian)
                      -----
  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.48467170E+03  0.001831
  1 S  8.25234950E+02  0.013950
  1 S  1.88046960E+02  0.068445
  1 S  5.29645000E+01  0.232714
  1 S  1.68975700E+01  0.470193
  1 S  5.79963530E+00  0.358521
 
  2 S  1.55396160E+01 -0.110778
  2 S  3.59993360E+00 -0.148026
  2 S  1.01376180E+00  1.130767
 
  3 P  1.55396160E+01  0.070874
  3 P  3.59993360E+00  0.339753
  3 P  1.01376180E+00  0.727159
 
  4 S  2.70005800E-01  1.000000
 
  5 P  2.70005800E-01  1.000000
 
  6 D  8.00000000E-01  1.000000
 
  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.87311370E+01  0.033495
  1 S  2.82539370E+00  0.234727
  1 S  6.40121700E-01  0.813757
 
  2 S  1.61277800E-01  1.000000
 


 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31g*                  6       15   3s2p1d
 H                           6-31g*                  2        2   2s


 
 
                             Geometry "geometry" -> ""
                             -------------------------
 
 Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.22140000
    2 H                    1.0000    -1.43000000     0.00000000    -0.88560000
    3 H                    1.0000     1.43000000     0.00000000    -0.88560000
 
      Atomic Mass 
      ----------- 
 
      O                 15.994910
      H                  1.007825
 

 Effective nuclear repulsion energy (a.u.)       9.1971984402

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
      Symmetry information
      --------------------
 
 Group name             C2v       
 Group number             16
 Group order               4
 No. of unique centers     2
 
      Symmetry unique atoms
 
     1    2
 


                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles
 
      Type          Name      I     J     K     L     M      Value
      ----------- --------  ----- ----- ----- ----- ----- ----------
    1 Stretch                  1     2                       0.95697
    2 Stretch                  1     3                       0.95697
    3 Bend                     2     1     3               104.51124
 
 
            XYZ format geometry
            -------------------
     3
 geometry
 O                     0.00000000     0.00000000     0.11715984
 H                    -0.75672347     0.00000000    -0.46863937
 H                     0.75672347     0.00000000    -0.46863937
 
 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |       a.u.
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.80841  |     1.80841
    3 H                |   1 O                |     1.80841  |     1.80841
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |   104.51
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================



 
 
                             Geometry "geometry" -> ""
                             -------------------------
 
 Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 O                    8.0000     0.00000000     0.00000000     0.22140000
    2 H                    1.0000    -1.43000000     0.00000000    -0.88560000
    3 H                    1.0000     1.43000000     0.00000000    -0.88560000
 
      Atomic Mass 
      ----------- 
 
      O                 15.994910
      H                  1.007825
 

 Effective nuclear repulsion energy (a.u.)       9.1971984402

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000
 
      Symmetry information
      --------------------
 
 Group name             C2v       
 Group number             16
 Group order               4
 No. of unique centers     2
 
      Symmetry unique atoms
 
     1    2
 


                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles
 
      Type          Name      I     J     K     L     M      Value
      ----------- --------  ----- ----- ----- ----- ----- ----------
    1 Stretch                  1     2                       0.95697
    2 Stretch                  1     3                       0.95697
    3 Bend                     2     1     3               104.51124
 
 
            XYZ format geometry
            -------------------
     3
 geometry
 O                     0.00000000     0.00000000     0.11715984
 H                    -0.75672347     0.00000000    -0.46863937
 H                     0.75672347     0.00000000    -0.46863937
 
 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |       a.u.
 ------------------------------------------------------------------------------
    2 H                |   1 O                |     1.80841  |     1.80841
    3 H                |   1 O                |     1.80841  |     1.80841
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          2
 ==============================================================================



 ==============================================================================
                                 internuclear angles
 ------------------------------------------------------------------------------
        center 1       |       center 2       |       center 3       |  degrees
 ------------------------------------------------------------------------------
    2 H                |   1 O                |   3 H                |   104.51
 ------------------------------------------------------------------------------
                            number of included internuclear angles:          1
 ==============================================================================



 ------------------------------------------------------------------------
 task: no task input for theory?        0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    23: task scf gradient
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 An error occured in the Runtime Database
 ------------------------------------------------------------------------
 For more information see the NWChem manual at 
 http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section: 
                                                                                
                                                                                
                                                                                
                   
                                 NWChem SCF Module
                                 -----------------
 
 

  ao basis        = "ao basis"
  functions       =    19
  atoms           =     3
  closed shells   =     5
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF 
  input vectors   = atomic
  output vectors  = ./h2o.movecs
  use symmetry    = T
  symmetry adapt  = T


 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
0:0:task: no task input for theory?:: 0
(rank:0 hostname:node012.local pid:10601):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 O                           6-31g*                  6       15   3s2p1d
 H                           6-31g*                  2        2   2s


      Symmetry analysis of basis
      --------------------------
 
        a1         10
        a2          1
        b1          5
        b2          3
 
  l blsize                 127245

 Forming initial guess at       0.7s

 
      Superposition of Atomic Density Guess
      -------------------------------------
 
 Sum of atomic energies:         -75.75081731
 
      Non-variational initial energy
      ------------------------------

 Total energy =     -75.919952
 1-e energy   =    -121.737767
 2-e energy   =      36.620616
 HOMO         =      -0.470482
 LUMO         =       0.114886
 
 
      Symmetry analysis of molecular orbitals - initial
      -------------------------------------------------
 
  Numbering of irreducible representations: 
 
     1 a1          2 a2          3 b1          4 b2      
 
  Orbital symmetries:
 
     1 a1          2 a1          3 b1          4 a1          5 b2      
     6 a1          7 b1          8 b1          9 a1         10 b2      
    11 a1         12 b1         13 a1         14 a1         15 a2      
 

 Starting SCF solution at       0.7s



 ----------------------------------------------
         Quadratically convergent ROHF

 Convergence threshold     :          1.000E-04
 Maximum no. of iterations :           30
 Final Fock-matrix accuracy:          1.000E-07
 ----------------------------------------------


 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct =  0.0% #cached =100.0%


 Integral file          = ./h2o.aoints.0
 Record size in doubles =    65536    No. of integs per rec  =    43688
 Max. records in memory =        2    Max. records in file   = ********
 No. of bits per label  =        8    No. of bits per value  =       64


              iter       energy          gnorm     gmax       time
             ----- ------------------- --------- --------- --------
                 1      -75.9747705720  8.31D-01  3.41D-01      0.1
                 2      -76.0080998407  1.84D-01  1.02D-01      0.1
                 3      -76.0104204895  4.08D-02  2.40D-02      0.1
                 4      -76.0105383770  1.63D-03  9.29D-04      0.1
                 5      -76.0105386160  2.29D-06  9.65D-07      0.1


       Final RHF  results 
       ------------------ 

         Total SCF energy =    -76.010538615956
      One-electron energy =   -123.058841737821
      Two-electron energy =     37.851104681667
 Nuclear repulsion energy =      9.197198440198

        Time for solution =      0.1s


 
       Symmetry analysis of molecular orbitals - final
       -----------------------------------------------
 
  Numbering of irreducible representations: 
 
     1 a1          2 a2          3 b1          4 b2      
 
  Orbital symmetries:
 
     1 a1          2 a1          3 b1          4 a1          5 b2      
     6 a1          7 b1          8 b1          9 a1         10 b2      
    11 a1         12 b1         13 a1         14 a1         15 a2      
 
             Final eigenvalues
             -----------------

              1      
    1  -20.5603
    2   -1.3419
    3   -0.7071
    4   -0.5711
    5   -0.4979
    6    0.2108
    7    0.3042
    8    1.0227
    9    1.1318
   10    1.1678
   11    1.1719
   12    1.3809
   13    1.4341
   14    2.0201
   15    2.0337
 
                       ROHF Final Molecular Orbital Analysis
                       -------------------------------------
 
 Vector    2  Occ=2.000000D+00  E=-1.341930D+00  Symmetry=a1
              MO Center=  5.1D-17,  2.9D-17, -5.6D-02, r^2= 5.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.475861  1 O  s                  6      0.439200  1 O  s          
     1     -0.209676  1 O  s          
 
 Vector    3  Occ=2.000000D+00  E=-7.070590D-01  Symmetry=b1
              MO Center=  6.9D-18, -7.1D-17, -1.0D-01, r^2= 7.7D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      0.507652  1 O  px                 7      0.306488  1 O  px         
    16     -0.230979  2 H  s                 18      0.230979  3 H  s          
 
 Vector    4  Occ=2.000000D+00  E=-5.710706D-01  Symmetry=a1
              MO Center=  2.3D-17, -3.0D-33,  1.7D-01, r^2= 6.9D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.555445  1 O  pz                 9      0.403175  1 O  pz         
     6      0.325537  1 O  s                  2      0.164592  1 O  s          
 
 Vector    5  Occ=2.000000D+00  E=-4.979252D-01  Symmetry=b2
              MO Center= -7.7D-17,  1.1D-17,  9.7D-02, r^2= 6.0D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.639616  1 O  py                 8      0.511469  1 O  py         
 
 Vector    6  Occ=0.000000D+00  E= 2.108019D-01  Symmetry=a1
              MO Center=  0.0D+00,  1.2D-18, -6.5D-01, r^2= 2.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.415543  1 O  s                 17     -1.041448  2 H  s          
    19     -1.041448  3 H  s                  9     -0.508219  1 O  pz         
     5     -0.217055  1 O  pz         
 
 Vector    7  Occ=0.000000D+00  E= 3.042325D-01  Symmetry=b1
              MO Center= -6.7D-16, -1.2D-32, -6.2D-01, r^2= 2.7D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    17      1.395012  2 H  s                 19     -1.395012  3 H  s          
     7      0.833804  1 O  px                 3      0.329272  1 O  px         
 
 Vector    8  Occ=0.000000D+00  E= 1.022734D+00  Symmetry=b1
              MO Center= -1.4D-16, -4.5D-20, -4.7D-02, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    16      0.838912  2 H  s                 18     -0.838912  3 H  s          
     7      0.662617  1 O  px                17     -0.459237  2 H  s          
    19      0.459237  3 H  s                 12      0.343167  1 O  dxz        
 
 Vector    9  Occ=0.000000D+00  E= 1.131842D+00  Symmetry=a1
              MO Center= -2.8D-17, -2.0D-18,  2.0D-01, r^2= 1.6D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      1.636694  1 O  s                  2     -0.921950  1 O  s          
     9      0.708674  1 O  pz                16      0.548807  2 H  s          
    18      0.548807  3 H  s                 17     -0.474054  2 H  s          
    19     -0.474054  3 H  s                  5     -0.419234  1 O  pz         
    13     -0.387487  1 O  dyy               15     -0.318052  1 O  dzz        
 
 Vector   10  Occ=0.000000D+00  E= 1.167786D+00  Symmetry=b2
              MO Center=  1.4D-16,  1.0D-15,  1.1D-01, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      1.036049  1 O  py                 4     -0.962745  1 O  py         
 
 Vector   11  Occ=0.000000D+00  E= 1.171944D+00  Symmetry=a1
              MO Center=  1.9D-17, -1.3D-15, -3.9D-02, r^2= 1.1D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     5      0.761011  1 O  pz                16      0.661200  2 H  s          
    18      0.661200  3 H  s                  6     -0.462714  1 O  s          
     9     -0.370411  1 O  pz                17     -0.357348  2 H  s          
    19     -0.357348  3 H  s                 10      0.249351  1 O  dxx        
 
 Vector   12  Occ=0.000000D+00  E= 1.380936D+00  Symmetry=b1
              MO Center= -7.6D-17, -3.9D-31,  5.7D-02, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     7      1.537091  1 O  px                 3     -1.037375  1 O  px         
    17      0.915090  2 H  s                 19     -0.915090  3 H  s          
 
 Vector   13  Occ=0.000000D+00  E= 1.434077D+00  Symmetry=a1
              MO Center= -6.5D-16,  2.6D-16, -3.9D-01, r^2= 1.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      3.574399  1 O  s                  2     -1.418425  1 O  s          
     9     -1.174649  1 O  pz                17     -0.784923  2 H  s          
    19     -0.784923  3 H  s                 10     -0.644454  1 O  dxx        
     5      0.506383  1 O  pz                15     -0.402327  1 O  dzz        
    16     -0.323132  2 H  s                 18     -0.323132  3 H  s          
 
 Vector   14  Occ=0.000000D+00  E= 2.020054D+00  Symmetry=a1
              MO Center= -7.4D-18,  8.8D-18,  1.6D-01, r^2= 6.2D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    15      1.008815  1 O  dzz               10     -0.580615  1 O  dxx        
    13     -0.366779  1 O  dyy                6     -0.227333  1 O  s          
 
 Vector   15  Occ=0.000000D+00  E= 2.033721D+00  Symmetry=a2
              MO Center=  3.6D-17,  1.4D-16,  1.2D-01, r^2= 6.1D-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    11      1.732051  1 O  dxy        
 

 center of mass
 --------------
 x =   0.00000000 y =   0.00000000 z =   0.09751021

 moments of inertia (a.u.)
 ------------------
           2.193637940261           0.000000000000           0.000000000000
           0.000000000000           6.315440625261           0.000000000000
           0.000000000000           0.000000000000           4.121802685000
 
  Mulliken analysis of the total density
  --------------------------------------

    Atom       Charge   Shell Charges
 -----------   ------   -------------------------------------------------------
    1 O    8     8.87   2.00  0.90  2.90  0.92  2.07  0.08
    2 H    1     0.57   0.46  0.10
    3 H    1     0.57   0.46  0.10
 
       Multipole analysis of the density wrt the origin
       ------------------------------------------------
 
     L   x y z        total         open         nuclear
     -   - - -        -----         ----         -------
     0   0 0 0     -0.000000      0.000000     10.000000
 
     1   1 0 0     -0.000000      0.000000      0.000000
     1   0 1 0      0.000000      0.000000      0.000000
     1   0 0 1     -0.875294      0.000000      0.000000
 
     2   2 0 0     -3.071804      0.000000      4.089800
     2   1 1 0     -0.000000      0.000000      0.000000
     2   1 0 1     -0.000000      0.000000      0.000000
     2   0 2 0     -5.372335      0.000000      0.000000
     2   0 1 1      0.000000      0.000000      0.000000
     2   0 0 2     -4.444599      0.000000      1.960718
 

 Parallel integral file used       1 records with       0 large values

                              NWChem Gradients Module
                              -----------------------
 
 

  wavefunction    =   RHF     

  Using symmetry
  l blsize                 127245
  l blsize                 344219
  library name resolved from: .nwchemrc
  library file name is: </share/apps/NWChem/data/libraries/>
  
  library name resolved from: .nwchemrc
  library file name is: </share/apps/NWChem/data/libraries/>
  
                      Basis "ao basis" -> "" (cartesian)
                      -----
  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.48467170E+03  0.001831
  1 S  8.25234950E+02  0.013950
  1 S  1.88046960E+02  0.068445
  1 S  5.29645000E+01  0.232714
  1 S  1.68975700E+01  0.470193
  1 S  5.79963530E+00  0.358521
 
  2 S  1.55396160E+01 -0.110778
  2 S  3.59993360E+00 -0.148026
  2 S  1.01376180E+00  1.130767
 
  3 P  1.55396160E+01  0.070874
  3 P  3.59993360E+00  0.339753
  3 P  1.01376180E+00  0.727159
 
  4 S  2.70005800E-01  1.000000
 
  5 P  2.70005800E-01  1.000000
 
  6 D  8.00000000E-01  1.000000
 
  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.87311370E+01  0.033495
  1 S  2.82539370E+00  0.234727
  1 S  6.40121700E-01  0.813757
 
  2 S  1.61277800E-01  1.000000
 


 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31g*                  6       15   3s2p1d
 H                           6-31g*                  2        2   2s


                      Basis "ao basis" -> "" (cartesian)
                      -----
  O (Oxygen)
  ----------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  5.48467170E+03  0.001831
  1 S  8.25234950E+02  0.013950
  1 S  1.88046960E+02  0.068445
  1 S  5.29645000E+01  0.232714
  1 S  1.68975700E+01  0.470193
  1 S  5.79963530E+00  0.358521
 
  2 S  1.55396160E+01 -0.110778
  2 S  3.59993360E+00 -0.148026
  2 S  1.01376180E+00  1.130767
 
  3 P  1.55396160E+01  0.070874
  3 P  3.59993360E+00  0.339753
  3 P  1.01376180E+00  0.727159
 
  4 S  2.70005800E-01  1.000000
 
  5 P  2.70005800E-01  1.000000
 
  6 D  8.00000000E-01  1.000000
 
  H (Hydrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  1.87311370E+01  0.033495
  1 S  2.82539370E+00  0.234727
  1 S  6.40121700E-01  0.813757
 
  2 S  1.61277800E-01  1.000000
 


 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 O                           6-31g*                  6       15   3s2p1d
 H                           6-31g*                  2        2   2s




                         RHF ENERGY GRADIENTS

    atom               coordinates                        gradient
                 x          y          z           x          y          z
   1 O       0.000000   0.000000   0.221400    0.000000   0.000000   0.014490
   2 H      -1.430000   0.000000  -0.885600   -0.007296   0.000000  -0.007245
   3 H       1.430000   0.000000  -0.885600    0.007296   0.000000  -0.007245
 
                 ----------------------------------------
                 |  Time  |  1-e(secs)   |  2-e(secs)   |
                 ----------------------------------------
                 |  CPU   |       0.00   |       0.06   |
                 ----------------------------------------
                 |  WALL  |       0.00   |       0.06   |
                 ----------------------------------------

 Task  times  cpu:        0.2s     wall:        0.4s
 
 
                                NWChem Input Module
                                -------------------
 
 
 ------------------------------------------------------------------------
 nwchem: rtdb_close failed        0
 ------------------------------------------------------------------------
 input error at line   24: unexpected end of data file
 task scf gradient
 ------------------------------------------------------------------------
  current input line : 
    24: task scf gradient
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 An error occured in the Runtime Database
 ------------------------------------------------------------------------
 For more information see the NWChem manual at 
 http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section: 
                                                                                
                                                                                
                                                                                
                   
0:0:nwchem: rtdb_close failed:: 0
(rank:0 hostname:node012.local pid:10604):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 ------------------------------------------------------------------------
 bgj_get_scf_method: illegal type in rtdb        1
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    23: task scf gradient
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 An error occured in the Runtime Database
 ------------------------------------------------------------------------
 For more information see the NWChem manual at 
 http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section: 
                                                                                
                                                                                
                                                                                
                   
0:0:bgj_get_scf_method: illegal type in rtdb:: 1
(rank:0 hostname:node011.local pid:20215):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
  geom_rtdb_load: not found or rtdb corrupt: geometry -> geometry
 geom_rtdb_load: open geometies:  1
  1 geom_rtdb_load: "geometry" -> "geometry"
 geom_rtdb_load: geometries in last accessed data base:  1
 asis
 ------------------------------------------------------------------------
 scf_init: no geometry         0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    23: task scf gradient
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 An error occured in the Runtime Database
 ------------------------------------------------------------------------
 For more information see the NWChem manual at 
 http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section: 
                                                                                
                                                                                
                                                                                
                   
0:0:scf_init: no geometry:: 0
(rank:0 hostname:node011.local pid:20214):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0