 argument  1 = prepare.nw
                                         
                                         


             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      = we22708
    program       = /home/edo/nwchem-6.1.1/bin/LINUX64/nwchem
    date          = Fri Oct 19 13:40:46 2012

    compiled      = Thu_Oct_18_15:20:54_2012
    source        = /home/edo/nwchem-6.1.1
    nwchem branch = 6.1.1
    input         = prepare.nw
    prefix        = h2o.
    data base     = ./h2o.db
    status        = startup
    nproc         =        1
    time left     =     -1s



           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/edo/nwchem-6.1.1/src/data/amber_s/
                                       /home/edo/nwchem-6.1.1/src/data//amber_x/
                                       /home/edo/nwchem-6.1.1/src/data//amber_u/
                                       ./

 Parameter files used to resolve force field parameters

                                       /home/edo/nwchem-6.1.1/src/data/amber_s/amber99.par
                                       /home/edo/nwchem-6.1.1/src/data/amber_s/spce.par
                                       /home/edo/nwchem-6.1.1/src/data//amber_x/amber.par
                                       /home/edo/nwchem-6.1.1/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/edo/nwchem-6.1.1/src/data//amber_x/amber.par
 Parameter file                        /home/edo/nwchem-6.1.1/src/data//amber_u/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/edo/nwchem-6.1.1/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:        0.1s
 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


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





                                     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:        0.0s     wall:        0.1s
