NWChem 6.1.1 and Intel MPI with MKL


Clicked A Few Times
I'm trying to post to the forum, but the forum keeps telling me "The specified URL cannot be found" when I hit the Submit button. Obviously, it let me post this time, so I'm just wondering if there is a maximum length for forum posts? Not sure what I'm doing wrong here.

I will try to keep adding to this post...

I'm attempting to install NWChem-6-1-1 on an Intel E-5 based cluster.
I appear to have gotten to compiled for use with Intel MPI and MKL using the compiler tools in the 2013 Intel Cluster Suite, but I'm not getting the result I was expecting.

Specifically, I seem to be getting "file unknown" errors, and MPI runtime errors such as this one:
(rank:0 hostname:node011.local pid:20214):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0


When I attempt to run a scheduled job, if the job runs entirely on the same node, the job appears to complete successfully, but produces "file unknown" errors.
Here are the relevant files for a cluster-wide version installed at: /share/apps/NWChem

End User bash environment variable settings:
PATH=$PATH:$HOME:$HOME/bin
export PATH

NWCHEM_TOP=/share/apps/NWChem
export NWCHEM_TOP

export PATH=/opt/intel/impi/4.1.0/bin64/:$NWCHEM_TOP:$NWCHEM_TOP/bin:$NWCHEM_TOP/data:$PATH
export LD_LIBRARY_PATH=/opt/intel/impi/4.1.0/lib64:/opt/intel/impi/4.1.0.024/intel64/lib:/opt/intel/mkl/lib/intel64:$LD_LIBRARY_PATH

export PYTHONHOME=/usr
export PYTHONVERSION="2.6"
export USE_PYTHON64=y


End User .nwchemrc File (actually linked to the default file found in /share/apps/NWChem/data:
nwchem_basis_library /share/apps/NWChem/data/libraries/
nwchem_nwpw_library /share/apps/NWChem/data/libraryps/
ffield amber
amber_1 /share/apps/NWChem/data/amber_s/
amber_2 /share/apps/NWChem/data/amber_q/
amber_3 /share/apps/NWChem/data/amber_x/
amber_4 /share/apps/NWChem/data/amber_u/
amber_5 /share/apps/NWChem/data/amber_t/
spce    /share/apps/NWChem/data/solvents/spce.rst
charmm_s /share/apps/NWChem/data/charmm_s/
charmm_x /share/apps/NWChem/data/charmm_x/


PBS Job Submission Script
#PBS -S /bin/bash
#PBS -l nodes=1: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


Job 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
 


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


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

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

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


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      = node032.local
    program       = /share/apps/NWChem/bin/nwchem
    date          = Tue Apr 23 16:54:38 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

          ------
          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
 ==============================================================================



  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


                                 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
 ---------------- ------------------------------  ------  ---------------------
 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       0.1s

 
      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       0.2s



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


                         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
                                -------------------
 
 
 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:  313      313     4923     1455     1749        0        0        0     
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total:             1.35e+06 7.67e+05 4.39e+05 0.00e+00 0.00e+00 0.00e+00
bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 39432 bytes
 
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

	allocation statistics:
					      heap	     stack
					      ----	     -----
	current number of blocks	         0	         0
	maximum number of blocks	        19	        29
	current total bytes		         0	         0
	maximum total bytes		   1059848	  22509336
	maximum total K-bytes		      1060	     22510
	maximum total M-bytes		         2	        23
 
 
                                     CITATION
                                     --------
                Please cite the following reference when publishing
                           results obtained with NWChem:
 
                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
                        E. Apra, T.L. Windus, W.A. de Jong
                 "NWChem: a comprehensive and scalable open-source
                  solution for large scale molecular simulations"
                      Comput. Phys. Commun. 181, 1477 (2010)
                           doi:10.1016/j.cpc.2010.04.018
 
                              AUTHORS & CONTRIBUTORS
                              ----------------------
      E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
     M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
    J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
   Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
    J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
      M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
        E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
        R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
       D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
        K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
        B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
    X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.

 Total times  cpu:        0.3s     wall:        0.7s


Error File:
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 42, file "Unknown"
Image              PC                Routine            Line        Source             
nwchem             000000000303EB0E  Unknown               Unknown  Unknown
nwchem             000000000303D5A6  Unknown               Unknown  Unknown
nwchem             0000000002FF1BF2  Unknown               Unknown  Unknown
nwchem             0000000002F9F59B  Unknown               Unknown  Unknown
nwchem             0000000002F9EB02  Unknown               Unknown  Unknown
nwchem             0000000002F9C9E3  Unknown               Unknown  Unknown
nwchem             0000000000C9588F  Unknown               Unknown  Unknown
nwchem             00000000004E946B  Unknown               Unknown  Unknown
nwchem             00000000004E8F7C  Unknown               Unknown  Unknown
libc.so.6          00000037EE01ECDD  Unknown               Unknown  Unknown
nwchem             00000000004E8E79  Unknown               Unknown  Unknown
forrtl: severe (28): CLOSE error, unit 42, file "Unknown"
Image              PC                Routine            Line        Source             
nwchem             000000000303EB0E  Unknown               Unknown  Unknown
nwchem             000000000303D5A6  Unknown               Unknown  Unknown
nwchem             0000000002FF1BF2  Unknown               Unknown  Unknown
nwchem             0000000002F9F59B  Unknown               Unknown  Unknown
nwchem             0000000002F9EB02  Unknown               Unknown  Unknown
nwchem             0000000002F9C9E3  Unknown               Unknown  Unknown
nwchem             0000000000C9588F  Unknown               Unknown  Unknown
nwchem             00000000004E946B  Unknown               Unknown  Unknown
nwchem             00000000004E8F7C  Unknown               Unknown  Unknown
libc.so.6          00000037EE01ECDD  Unknown               Unknown  Unknown
nwchem             00000000004E8E79  Unknown               Unknown  Unknown
forrtl: severe (28): CLOSE error, unit 42, file "Unknown"
Image              PC                Routine            Line        Source             
nwchem             000000000303EB0E  Unknown               Unknown  Unknown
nwchem             000000000303D5A6  Unknown               Unknown  Unknown
nwchem             0000000002FF1BF2  Unknown               Unknown  Unknown
nwchem             0000000002F9F59B  Unknown               Unknown  Unknown
nwchem             0000000002F9EB02  Unknown               Unknown  Unknown
nwchem             0000000002F9C9E3  Unknown               Unknown  Unknown
nwchem             0000000000C9588F  Unknown               Unknown  Unknown
nwchem             00000000004E946B  Unknown               Unknown  Unknown
nwchem             00000000004E8F7C  Unknown               Unknown  Unknown
libc.so.6          00000037EE01ECDD  Unknown               Unknown  Unknown
nwchem             00000000004E8E79  Unknown               Unknown  Unknown

Clicked A Few Times
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

Clicked A Few Times
Error File
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 42, file "Unknown"
Image              PC                Routine            Line        Source             
nwchem             000000000303EB0E  Unknown               Unknown  Unknown
nwchem             000000000303D5A6  Unknown               Unknown  Unknown
nwchem             0000000002FF1BF2  Unknown               Unknown  Unknown
nwchem             0000000002F9F59B  Unknown               Unknown  Unknown
nwchem             0000000002F9EB02  Unknown               Unknown  Unknown
nwchem             0000000002F9C9E3  Unknown               Unknown  Unknown
nwchem             0000000000C9588F  Unknown               Unknown  Unknown
nwchem             00000000004E946B  Unknown               Unknown  Unknown
nwchem             00000000004E8F7C  Unknown               Unknown  Unknown
libc.so.6          0000003C5EA1ECDD  Unknown               Unknown  Unknown
nwchem             00000000004E8E79  Unknown               Unknown  Unknown
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 42, file "Unknown"
Image              PC                Routine            Line        Source             
nwchem             000000000303EB0E  Unknown               Unknown  Unknown
nwchem             000000000303D5A6  Unknown               Unknown  Unknown
nwchem             0000000002FF1BF2  Unknown               Unknown  Unknown
nwchem             0000000002F9F59B  Unknown               Unknown  Unknown
nwchem             0000000002F9EB02  Unknown               Unknown  Unknown
nwchem             0000000002F9C9E3  Unknown               Unknown  Unknown
nwchem             0000000000C9588F  Unknown               Unknown  Unknown
nwchem             00000000004E946B  Unknown               Unknown  Unknown
nwchem             00000000004E8F7C  Unknown               Unknown  Unknown
libc.so.6          0000003C5EA1ECDD  Unknown               Unknown  Unknown
nwchem             00000000004E8E79  Unknown               Unknown  Unknown
forrtl: severe (28): CLOSE error, unit 42, file "Unknown"
Image              PC                Routine            Line        Source             
nwchem             000000000303EB0E  Unknown               Unknown  Unknown
nwchem             000000000303D5A6  Unknown               Unknown  Unknown
nwchem             0000000002FF1BF2  Unknown               Unknown  Unknown
nwchem             0000000002F9F59B  Unknown               Unknown  Unknown
nwchem             0000000002F9EB02  Unknown               Unknown  Unknown
nwchem             0000000002F9C9E3  Unknown               Unknown  Unknown
nwchem             0000000000C9588F  Unknown               Unknown  Unknown
nwchem             00000000004E946B  Unknown               Unknown  Unknown
nwchem             00000000004E8F7C  Unknown               Unknown  Unknown
libc.so.6          0000003DE741ECDD  Unknown               Unknown  Unknown
nwchem             00000000004E8E79  Unknown               Unknown  Unknown
forrtl: severe (28): CLOSE error, unit 43, file "Unknown"
Image              PC                Routine            Line        Source             
nwchem             000000000303EB0E  Unknown               Unknown  Unknown
nwchem             000000000303D5A6  Unknown               Unknown  Unknown
nwchem             0000000002FF1BF2  Unknown               Unknown  Unknown
nwchem             0000000002F9F59B  Unknown               Unknown  Unknown
nwchem             0000000002F9EB02  Unknown               Unknown  Unknown
nwchem             0000000002F9C9E3  Unknown               Unknown  Unknown
nwchem             0000000000C95BC2  Unknown               Unknown  Unknown
nwchem             00000000004E946B  Unknown               Unknown  Unknown
nwchem             00000000004E8F7C  Unknown               Unknown  Unknown
libc.so.6          0000003DE741ECDD  Unknown               Unknown  Unknown
nwchem             00000000004E8E79  Unknown               Unknown  Unknown
hdbm_fseek: Invalid argument
datum_fread: failed to position file -1
hdbm_fseek: Invalid argument
datum_fread: failed to position file -1
Last System Error Message from Task 0:: Invalid argument
application called MPI_Abort(comm=0x84000001, 0) - process 0
hdbm_fseek: Invalid argument
hdbm_load: inconsistent end to file -65400 != 115379
datum_fread: failed to malloc -65500
hdbm_file_copy: failed reading from ./h2o.db
hdbm_file_compress: copy to ./h2o.db.tmp failed
rdtb_close: hdbm compress(./h2o.db) returned error
Last System Error Message from Task 0:: Cannot allocate memory
application called MPI_Abort(comm=0x84000001, 0) - process 0
Last System Error Message from Task 0:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000001, 1) - process 0
rtdb_seq_get: type mismatch "geometry:geometry:coords" in ./h2o.db: arg=1013, db=33
rtdb_seq_get: type mismatch "geometry:geometry:amatrix" in ./h2o.db: arg=1013, db=0
rtdb_seq_get: type mismatch "geometry:geometry:zmt_izmat" in ./h2o.db: arg=1010, db=0
rtdb_seq_get: "geometry:geometry:zmt_varsign" is 3 long, buffer is 0
rtdb_seq_get: type mismatch "geometry:geometry:zmt_varname" in ./h2o.db: arg=1000, db=1836016999
rtdb_seq_get: size error "geometry:geometry:zmt_ijbond" in ./h2o.db: info=1011, db=320
rtdb_seq_get: type mismatch "geometry:geometry:zmt_ijbond_val" in ./h2o.db: arg=1013, db=33
rtdb_seq_get: type mismatch "geometry:geometry:zmt_ijklto_val" in ./h2o.db: arg=1013, db=1000
rtdb_seq_get: type mismatch "geometry:geometry:zmt_ijklop_val" in ./h2o.db: arg=1013, db=1000
rtdb_seq_get: type mismatch "geometry:geometry:zmt_ijbond_frz" in ./h2o.db: arg=1011, db=38
Last System Error Message from Task 0:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000001, 0) - process 0



NWChem was requested by a user. I don't have a background in this area, so I don't know how to use the software. Maybe I'm just not using an input file formatted in a way that can be used with an MPI implementation of NWChem.



Cluster Information
- The cluster network is FDR InfiniBand.
- The job scheduler is Moab HPC Suite 7.2
- The OS is RHEL 6.2
- The compute nodes have dual, quad-core Intel E-2643's, with C600 motherboad chipset, 64GB of ram, local storage 146GB mirror-raided 15K RPM SATA drives, and additional storage mounted as NFS over IB.
- The head node has dual, eight-core Intel E-2650's, with C600 motherboard chipset, 64GB of ram, local storage 146GB mirror-raided 15K RPM SATA drives, and additional storage mounted as NFS over IB.

Cluster deployment is done using Rocks+

There are no accelerator cards.

Clicked A Few Times
Compiling Information
I followed the advice for compiling with Intel Cluster Studio found here: ARMCI Errors with MKL ScaLAPACK[1].

I compiled NWChem in my local user directory, and then moved the executables and data files to the share application space here "/share/apps/NWChem" per the instructions in the INSTALL file.
Here are the environment variables I used to compile
export NWCHEM_TOP="/pathtouserhome/csoft/nwchem-6.1.1-src"
export TARGET=LINUX64
export LARGE_FILES=TRUE
export ENABLE_COMPONENT=yes
export TCGRSH=/usr/bin/ssh
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y

export IB_HOME=/usr
export IB_INCLUDE=$IB_HOME/include/infiniband
export IB_LIB=$IB_HOME/lib64
export IB_LIB_NAME="-libumad -libverbs -lpthread -lrt"
export ARMCI_NETWORK=OPENIB
#export ARMCI_NETWORK=MELLANOX

export MKLROOT="/opt/intel/mkl"
export MKL_INCLUDE=$MKLROOT/include/intel64/ilp64

export BLAS_LIB="-L$MKLROOT/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
export BLASOPT="$BLAS_LIB"
export BLAS_SIZE=8
export SCALAPACK_SIZE=8
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
export SCALAPACK_LIB="$SCALAPACK"
export USE_SCALAPACK=y

export MPI_HOME=/opt/intel/impi/4.1.0
export MPI_LOC=$MPI_HOME
export MPI_LIB=$MPI_LOC/lib64
export MPI_INCLUDE=$MPI_LOC/include64
export LIBMPI="-lmpigf -lmpigi -lmpi_ilp64 -lmpi"

export CXX=/opt/intel/bin/icpc
export CC=/opt/intel/bin/icc
export FC=/opt/intel/bin/ifort

export PYTHONPATH="/usr"
export PYTHONHOME="/usr"
export PYTHONVERSION="2.6"
export USE_PYTHON64=y
export PYTHONLIBTYPE=so

export MPICXX=$MPILOC/bin/mpiicpc
export MPICC=$MPILOC/bin/mpiicc
export MPIF77=$MPILOC/bin/mpiifort
export MPIEXEC="$MPILOC/bin/mpirun -machinefile=/pathtouserhome/csoft/scripts/testmf.txt -np 8"


I have the NWCHEM_CONFIG and the make.log files if that would be helpful for troubleshooting.

Forum Vet
Aaron
When I look at your ouput file, I see that several line are repeated several times,
and that nproc is shown to be equal to one.
Both facts are evidence that there is a mismatch between the MPI libraries that your are using and the mpirun
you have used to launch NWChem in your PBS script.
Could you please add the following lines to your PBS script to help me better diagnose your problem?

ldd $NWCHEM_TOP/bin/nwchem
which mpirun

Could you please post the result of those two commands above?

Cheers, Edo

Clicked A Few Times
Thanks for the feedback. Sorry for my delay. I've submitted a job with these additional lines. It's waiting in the queue to run while other jobs finish. I will post once I have the output.

Thanks,

Aaron

Clicked A Few Times
That appears to have been the problem.

Adding the recommended commands to the PBS script produced the following resutls
        linux-vdso.so.1 =>  (0x00007fff2f9ff000)
	libpython2.6.so.1.0 => /usr/lib64/libpython2.6.so.1.0 (0x0000003c9a000000)
	libmkl_scalapack_ilp64.so => /opt/intel/mkl/lib/intel64/libmkl_scalapack_ilp64.so (0x00002b3db65ff000)
	libmkl_intel_ilp64.so => /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.so (0x00002b3db6e07000)
	libmkl_sequential.so => /opt/intel/mkl/lib/intel64/libmkl_sequential.so (0x00002b3db7508000)
	libmkl_core.so => /opt/intel/mkl/lib/intel64/libmkl_core.so (0x00002b3db7ba7000)
	libmkl_blacs_intelmpi_ilp64.so => /opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so (0x00002b3db8db5000)
	libpthread.so.0 => /lib64/libpthread.so.0 (0x0000003c99400000)
	libm.so.6 => /lib64/libm.so.6 (0x0000003c99800000)
	libmpigf.so.4 => /opt/intel/impi/4.1.0.024/intel64/lib/libmpigf.so.4 (0x00002b3db9023000)
	libmpi_ilp64.so.4 => /opt/intel/impi/4.1.0.024/intel64/lib/libmpi_ilp64.so.4 (0x00002b3db9253000)
	libmpi.so.4 => /opt/intel/impi/4.1.0.024/intel64/lib/libmpi.so.4 (0x00002b3db947e000)
	libibumad.so.3 => /usr/lib64/libibumad.so.3 (0x00002b3db9aa3000)
	libibverbs.so.1 => /usr/lib64/libibverbs.so.1 (0x00002b3db9ca9000)
	librt.so.1 => /lib64/librt.so.1 (0x00002b3db9eb7000)
	libutil.so.1 => /lib64/libutil.so.1 (0x0000003c9a400000)
	libdl.so.2 => /lib64/libdl.so.2 (0x0000003c99000000)
	libz.so.1 => /lib64/libz.so.1 (0x0000003c99c00000)
	libssl.so.10 => /usr/lib64/libssl.so.10 (0x0000003ca0000000)
	libc.so.6 => /lib64/libc.so.6 (0x0000003c98c00000)
	libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x0000003c9b800000)
	/lib64/ld-linux-x86-64.so.2 (0x0000003c98800000)
	libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x0000003c9fc00000)
	libkrb5.so.3 => /lib64/libkrb5.so.3 (0x0000003c9ec00000)
	libcom_err.so.2 => /lib64/libcom_err.so.2 (0x0000003c9cc00000)
	libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x0000003c9f400000)
	libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x0000003c9e400000)
	libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x0000003c9f000000)
	libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x0000003c9f800000)
	libresolv.so.2 => /lib64/libresolv.so.2 (0x0000003c9b400000)
	libselinux.so.1 => /lib64/libselinux.so.1 (0x00002b3dba0c4000)
/opt/openmpi/bin/mpirun


Apparently, the job scheduler was using the OpenMPI version of mpirun rather than the Intel version. I thought I setup the paths correctly... but apparently not.

Providing the PBS script with the full path to the Intel 'mpirun' executable allowed the job to complete successfully, producing an empty 'error' file, and the following output file...

 argument  1 = /pathtouserhome/nwchem_test/h2o.nw
 


============================== 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      = node025.local
    program       = /share/apps/NWChem/bin/nwchem
    date          = Wed May  1 13:33:27 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         =       16
    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

          ------
          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
 ==============================================================================



  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


                                 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
 ---------------- ------------------------------  ------  ---------------------
 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
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245
  l blsize                 127245

 Forming initial guess at       0.6s

 
      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       0.8s



 ----------------------------------------------
         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.00
 Record size in doubles =    65536    No. of integs per rec  =    43688
 Max. records in memory =        2    Max. records in file   = 14411335
 No. of bits per label  =        8    No. of bits per value  =       64


File balance: exchanges=     0  moved=     0  time=   0.0


              iter       energy          gnorm     gmax       time
             ----- ------------------- --------- --------- --------
                 1      -75.9747705720  8.31D-01  3.41D-01      0.2
                 2      -76.0080998407  1.84D-01  1.02D-01      0.3
                 3      -76.0104204895  4.08D-02  2.40D-02      0.3
                 4      -76.0105383770  1.63D-03  9.29D-04      0.4
                 5      -76.0105386160  2.29D-06  9.65D-07      0.5


       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 =      0.4s


 
       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= -7.8D-17, -1.4D-16, -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=  1.1D-16, -6.1D-18, -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=  8.7D-18,  6.6D-18,  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=  8.6D-19, -1.1D-16,  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=  2.2D-16, -1.1D-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= -7.8D-16,  6.1D-17, -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= -6.9D-17,  4.8D-17, -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=  6.7D-17, -3.4D-17,  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= -9.1D-17, -8.2D-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=  6.1D-17,  1.0D-14, -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= -1.2D-16,  2.0D-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=  1.7D-16, -1.5D-15, -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= -4.3D-17, -2.1D-16,  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=  3.0D-16, -2.0D-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      16 records with       0 large values

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

  wavefunction    =   RHF     

  Using symmetry
  l blsize                 127245
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  l blsize                 344219
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  l blsize                 344219
  l blsize                 344219
  l blsize                 344219


                         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   |       0.00   |
                 ----------------------------------------
                 |  WALL  |       0.00   |       0.00   |
                 ----------------------------------------

 Task  times  cpu:        0.5s     wall:        2.5s
 
 
                                NWChem Input Module
                                -------------------
 
 
 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:  313      313     1426      585     1054        0        0        0     
number of processes/call 1.71e+00 1.68e+00 1.56e+00 0.00e+00 0.00e+00
bytes total:             9.16e+05 5.34e+05 2.44e+05 0.00e+00 0.00e+00 0.00e+00
bytes remote:            1.58e+05 4.74e+04 8.84e+04 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 25736 bytes
 
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

	allocation statistics:
					      heap	     stack
					      ----	     -----
	current number of blocks	         0	         0
	maximum number of blocks	        19	        29
	current total bytes		         0	         0
	maximum total bytes		   1059848	  22509336
	maximum total K-bytes		      1060	     22510
	maximum total M-bytes		         2	        23
 
 
                                     CITATION
                                     --------
                Please cite the following reference when publishing
                           results obtained with NWChem:
 
                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
                        E. Apra, T.L. Windus, W.A. de Jong
                 "NWChem: a comprehensive and scalable open-source
                  solution for large scale molecular simulations"
                      Comput. Phys. Commun. 181, 1477 (2010)
                           doi:10.1016/j.cpc.2010.04.018
 
                              AUTHORS & CONTRIBUTORS
                              ----------------------
      E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
     M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
    J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler,
   Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann,
    J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
      M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby,
        E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
        R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
       D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
        K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
        B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
    X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.

 Total times  cpu:        0.6s     wall:        3.1s


Should this be the expected result? I believe it's working as it should be now. Is there a better test file for MPI/IB environments?

Forum Vet
Yes, I think your jobs is running correctly now.

Forum Vet
Yes, I think your job is running correctly now.


Forum >> NWChem's corner >> Running NWChem