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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2012-02-09 20:02:41 UTC
  • mfrom: (1.1.1)
  • Revision ID: package-import@ubuntu.com-20120209200241-jgk03qfsphal4ug2
Tags: 6.1-1
http://bugs.debian.org/632611
https://launchpad.net/bugs/791308
* New upstream release.

[ Michael Banck ]
* debian/patches/02_makefile_flags.patch: Updated.
* debian/patches/02_makefile_flags.patch: Use internal blas and lapack code.
* debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64
  (Closes: #632611 and LP: #791308).
* debian/control (Build-Depends): Added openssh-client.
* debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes:
  #654658).
* debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables.
* debian/TODO: New file.
* debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and
  libscalapack-mpi-dev.
* debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the
  diff output for failed tests.
* debian/patches/series: Adjusted.
* debian/testsuite: Optionally run all tests if "all" is passed as option.
* debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS
  contains "checkall".

[ Daniel Leidert ]
* debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields.
  (Priority): Moved to extra according to policy section 2.5.
  (Standards-Version): Bumped to 3.9.2.
  (Description): Fixed a typo.
* debian/watch: Added.
* debian/patches/03_hurd-i386_define_path_max.patch: Added.
  - Define MAX_PATH if not defines to fix FTBFS on hurd.
* debian/patches/series: Adjusted.

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Lines of Context:
QA/tests/prep/bpx.out
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 argument  1 = bpx.nw
 
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============================== echo of input deck ==============================
 
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echo
 
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start something
 
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prepare
 
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 system bpx_em
 
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 new_top new_seq
 
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 chain *
 
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end
 
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task prepare
 
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================================================================================
 
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           ---------------
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    hostname      = arcen
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    program       = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/bin/LINUX64/nwchem
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    date          = Thu Sep  2 15:05:36 2010
 
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    program       = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
 
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    date          = Mon Oct 25 15:19:29 2010
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    compiled      = Mon_Aug_30_10:59:41_2010
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    source        = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran
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    nwchem branch = 6.0
 
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    compiled      = Mon_Oct_25_14:31:37_2010
 
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    source        = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
 
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    nwchem branch = Development
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    input         = bpx.nw
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    prefix        = something.
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    data base     = ./something.db
 
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    data base     = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/something.db
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    status        = startup
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    nproc         =        4
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    time left     =     -1s
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           Memory information
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           ------------------
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    heap     =   13107201 doubles =    100.0 Mbytes
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    stack    =   13107201 doubles =    100.0 Mbytes
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    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
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    total    =   52428802 doubles =    400.0 Mbytes
 
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    heap     =   16384001 doubles =    125.0 Mbytes
 
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    stack    =   16384001 doubles =    125.0 Mbytes
 
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    global   =   32768000 doubles =    250.0 Mbytes (distinct from heap & stack)
 
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    total    =   65536002 doubles =    500.0 Mbytes
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    verify   = yes
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    hardfail = no 
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           Directory information
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           ---------------------
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  0 permanent = .
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  0 scratch   = .
 
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  0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
 
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  0 scratch   = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
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 Directories used for fragment and segment files
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                                       /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/
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                                       /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/
 
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                                       /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/
 
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                                       /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/
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                                       ./
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 Parameter files used to resolve force field parameters
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                                       /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
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                                       /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
 
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                                       /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
 
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                                       /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
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                                       ./amber.par
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 Deleted existing topology             bpx.top
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 PDB geometry                          bpx.pdb
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 Created segment                       ./DC_5.sgm
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 Created sequence                      ./bpx.seq
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 Parameter file                        /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par
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 Parameter file                        /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par
 
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 Parameter file                        /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par
 
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 Parameter file                        /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par
 
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 Parameter file                        ./amber.par
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 Total charge                            -21.000000
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 Created restart                       bpx_em.rst
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 Task  times  cpu:        2.1s     wall:        2.2s
 
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 Task  times  cpu:        2.2s     wall:        2.4s
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 Summary of allocated global arrays
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-----------------------------------
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  No active global arrays
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                              AUTHORS & CONTRIBUTORS
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                              ----------------------
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      E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
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     M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
 
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     M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
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     J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
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      R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
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      V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
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    X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
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       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
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 Total times  cpu:        2.1s     wall:        2.3s
 
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 Total times  cpu:        2.2s     wall:        2.4s