 argument  1 = spce.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      = swift
    program       = ../../../../bin/LINUX64/nwchem
    date          = Sat Apr  3 20:21:17 2010

    compiled      = Sat_Apr_03_20:21:09_2010
    source        = /home/marat/codes/nwchem-dev
    nwchem branch = Development
    input         = spce.nw
    prefix        = test.
    data base     = ./perm/test.db
    status        = startup
    nproc         =        2
    time left     =     -1s



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

    heap      =   65536001 doubles =    500.0 Mbytes
    stack     =   65536001 doubles =    500.0 Mbytes
    global    =  131072000 doubles =   1000.0 Mbytes (distinct from heap & stack)
    total     =  262144002 doubles =   2000.0 Mbytes
    verify    = yes
    hardfail  = no 


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

  0 permanent = ./perm
  0 scratch   = ./data

 done with setup smd_init_energy                                     1



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


 in smd_input_vel                   
 current tokeninput                                                                                                                                                                                                                                                                              2                    5
 current tokenoutput                                                                                                                                                                                                                                                                             4                    5
 initializing atom
 iin smd_atom_init                                       0
 in smd_atom_init                   
 here 1 smd_atom_init                                       0
 here 2 smd_atom_init                                       0
 out smd_atom_init                                       0
 initialized atom
 BOND                    1                    2                    1   1.00000000000000        0.00000000000000     
 BOND                    1                    3                    1   1.00000000000000        0.00000000000000     
 BOND                    2                    3                    1   1.63299300000000        0.00000000000000     
 BOND                    4                    5                    1   1.00000000000000        0.00000000000000     
 BOND                    4                    6                    1   1.00000000000000        0.00000000000000     
 BOND                    5                    6                    1   1.63299300000000        0.00000000000000     
 in smd_system_print              
atom            = atom            
parameters      = parameters      
lattice         = lattice         
type            = type            
potential       = potential       
coordinates     = coordinates     
charge          = charge          
mass            = mass            
energy          = energy          
force           = force           
excl_list       = excluded_list   
verlet_list     = verlet_list     
shakelist       = shakelist       
bondlist        = bondlist        
cutoff          = cutoff          
temperature     = temperature     
rtdb            = rtdb            
ewald           = ewald           
bond            = bond            
 done with setup smd_init_energy                                     0
 found string:                  1009                 1009 smd:coordfile                                                           
 found string:                  1009                 1009 smd:veloc:input                                                         
 found string:                  1009                 1009 smd:veloc:output                                                        
 found string:                  1009                 1009 smd:paramfile                                                           
 found string:                  1009                 1009 smd:rtdb_name                                                           
 found string:                  1009                 1009 atom:name                                                               
 found string:                  1009                 1009 atom:resname                                                            
 found string:                  1009                 1009 param:atomname                                                          
 found string:                  1009                 1009 param:typename                                                          
 found string:                  1009                 1009 param:resname                                                           
 done with setup 1smd_init_energy                                     0
 found string:                  1009                 1009 smd:coordfile                                                           
 found string:                  1009                 1009 smd:veloc:input                                                         
 found string:                  1009                 1009 smd:veloc:output                                                        
 found string:                  1009                 1009 smd:paramfile                                                           
 found string:                  1009                 1009 smd:rtdb_name                                                           
 found string:                  1009                 1009 atom:name                                                               
 found string:                  1009                 1009 atom:resname                                                            
 found string:                  1009                 1009 param:atomname                                                          
 found string:                  1009                 1009 param:typename                                                          
 found string:                  1009                 1009 param:resname                                                           
 done with setup 1smd_init_energy                                     1
 in smd_energy_compute              
total            :      -108.017929
vdw              :        29.368021
electrostatic    :      -137.385950
ewald self       :      -734.182495
ewald reciprocal :         1.114522
ewald excluded   :       719.864835
ewald real       :      -124.182812

Total CPU time :                0.066

Initialization :                0.000

Verlet         :                0.025

Force          :                0.041
 Goodbye from task_smd

 Task  times  cpu:        0.1s     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	        69	         5
	current total bytes		         0	         0
	maximum total bytes		   4648000	   4933920
	maximum total K-bytes		      4648	      4934
	maximum total M-bytes		         5	         5


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






                                  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:        0.1s     wall:        0.2s
 in smd_energy_compute              
total            :      -108.017929
vdw              :        29.368021
electrostatic    :      -137.385950
ewald self       :      -734.182495
ewald reciprocal :         1.114522
ewald excluded   :       719.864835
ewald real       :      -124.182812

Total CPU time :                0.066

Initialization :                0.000

Verlet         :                0.024

Force          :                0.041
 Goodbye from task_smd
