All connections between all procs tested: SUCCESS
 argument  1 = prepare.nw
                                         
                                         


             Northwest Computational Chemistry Package (NWChem) 5.1.1
             --------------------------------------------------------


                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352

                                         
                                         


                  COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999,
                2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008,
                                     2009, 2010
                        Pacific Northwest National Laboratory,
                             Battelle Memorial Institute.

                            >>> All Rights Reserved <<<


                                    DISCLAIMER
                                    ----------

            This material was prepared as an account of work sponsored
            by an agency of the United States Government.  Neither the
            United States Government nor the United States Department
            of Energy, nor Battelle, nor any of their employees, MAKES
            ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
            LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
            OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
            SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
            WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.


                                    LIMITED USE
                                    -----------

            This software (including any documentation) is being made
            available to you for your internal use only, solely for use
            in performance of work directly for the U.S. Federal
            Government or work under contracts with the U.S. Department
            of Energy or other U.S. Federal Government agencies.  This
            software is a version which has not yet been evaluated and
            cleared for commercialization.  Adherence to this notice
            may be necessary for the author, Battelle Memorial
            Institute, to successfully assert copyright in and
            commercialize this software. This software is not intended
            for duplication or distribution to third parties without
            the permission of the Manager of Software Products at
            Pacific Northwest National Laboratory, Richland,
            Washington, 99352.


                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were produced with
            Government support under Contract Number DE-AC05-76RL01830
            awarded by the United States Department of Energy.  The
            Government retains a paid-up non-exclusive, irrevocable
            worldwide license to reproduce, prepare derivative works,
            perform publicly and display publicly by or for the
            Government, including the right to distribute to other
            Government contractors.


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

    hostname      = cu1n152
    program       = /home/marat/codes/nwchem-dev-test/bin/LINUX64/nwchem
    date          = Thu Nov 18 12:38:22 2010

    compiled      = Mon_Nov_01_11:40:58_2010
    source        = /home/marat/codes/nwchem-dev-test
    nwchem branch = Development
    input         = prepare.nw
    prefix        = h2o.
    data base     = ./h2o.db
    status        = startup
    nproc         =        1
    time left     =  11644s



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

    heap      =   13107201 doubles =    100.0 Mbytes
    stack     =   13107201 doubles =    100.0 Mbytes
    global    =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
    total     =   52428802 doubles =    400.0 Mbytes
    verify    = yes
    hardfail  = no 


           Directory information
           ---------------------

  0 permanent = .
  0 scratch   = .




                                NWChem Input Module
                                -------------------


                                  Prepare Module
                                  --------------

 Force field                           amber


 Directories used for fragment and segment files

                                       /home/marat/codes/nwchem/src/data/amber_s/
                                       /home/marat/codes/nwchem/src/data/amber_q/
                                       /home/marat/codes/nwchem/src/data/amber_x/
                                       /home/marat/codes/nwchem/src/data/amber_u/
                                       ./

 Parameter files used to resolve force field parameters

                                       /home/marat/codes/nwchem/src/data/amber_s/amber.par
                                       /home/marat/codes/nwchem/src/data/amber_q/amber.par
                                       /home/marat/codes/nwchem/src/data/amber_x/amber.par
                                       /home/marat/codes/nwchem/src/data/amber_u/amber.par
                                       ./amber.par
 PDB geometry                          h2o.pdb

 Created segment                       ./WTR.sgm

 Created sequence                      ./h2o.seq

 
 modify segment     1 set 0 quantum 
 Parameter file                        /home/marat/codes/nwchem/src/data/amber_s/amber.par
 Parameter file                        /home/marat/codes/nwchem/src/data/amber_q/amber.par
 Parameter file                        /home/marat/codes/nwchem/src/data/amber_x/amber.par
 Parameter file                        ./amber.par
 
 Total charge                              0.000000

 Created topology                      h2o.top

 Topology                              h2o.top

 Restart generation using command file directives

 PDB file                              h2o.pdb
 Number of missing coordinates                0
 Total number of atoms                        3


 Boxsize determined to                     0.169600    0.096000    0.231000


 Periodic boundary conditions on
 Solute centered in x-dimension
 Solute centered in y-dimension
 Solute centered in z-dimension

 Boxsize determined to                     0.092000    0.066700    0.105700


 Orientation solute

 Boxsize determined to                     0.000747    0.114733    0.155195

 Touch distance set to                     0.250000 nm

 Solvent file                          /home/marat/codes/nwchem/src/data/solvents/spce.rst
 Number of solvent molecules                216
 Solvent box size                          1.855130    1.855130    1.855130

 Periodic boundary conditions on

 Solvated in box                           2.000000    2.000000    2.000000

 Number of solvent molecules                268

 Box expanded with                         0.000000    0.000000    0.000000
                to                         2.000000    2.000000    2.000000


 Created restart                       h2o_ref.rst

 Created pdb                           h2o_ref.pdb


 Task  times  cpu:        0.0s     wall:        0.2s


                                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:    0        0        0        0        0        0        0        0     
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total:             0.00e+00 0.00e+00 0.00e+00 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: 0 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	         7	        33
	current total bytes		         0	         0
	maximum total bytes		    113664	   2714392
	maximum total K-bytes		       114	      2715
	maximum total M-bytes		         1	         3



                                  ACKNOWLEDGEMENT
                                  ---------------

            Please use the following acknowledgement where appropriate 
            for results obtained with NWChem:

            High Performance Computational Chemistry Group, "NWChem, A
            Computational Chemistry Package for Parallel Computers, 
            Version 5.1.1" (2008), Pacific Northwest National Laboratory,
            Richland, Washington 99352-0999, USA.


                                     CITATION
                                     --------

          Please use the following citation when publishing results
          obtained with NWChem:

          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, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
          R. J. Harrison, M. Dupuis, D. M. A. Smith, 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. van Lenthe, 
          A. Wong, and Z. Zhang,
          "NWChem, A Computational Chemistry Package for Parallel Computers, 
          Version 5.1.1" (2008),
                      Pacific Northwest National Laboratory,
                      Richland, Washington 99352-0999, USA.



 Total times  cpu:        0.0s     wall:        0.3s
