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Viewing changes to src/smd/smd-original/md_init.f

  • 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:
src/smd/smd-original/md_init.f
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      SUBROUTINE md_init(iseed,ntype,ncons,ntcons,consatm,nbond,ntbond,
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     $    bondatm,nshel,ntshel,shelatm,lveloc,ewald1)
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      implicit none
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      include 'p_array.inc'
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      include 'p_const.inc'
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      include 'p_input.inc'
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      include 'cm_atom.inc'
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      include 'cm_latt.inc'
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      include 'cm_temp.inc'
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      integer iseed,ntype
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      integer ncons,ntcons,consatm
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      integer nbond,ntbond,bondatm
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      integer nshel,ntshel,shelatm
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      real*8 x,det,ewald1
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      logical lveloc
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      dimension consatm(mxcons,2),bondatm(mxbond,2),shelatm(mxshel,2)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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      call tool_randm(iseed,x)
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      call tool_invrt(latt,rlatt,det)
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      call tool_volme(latt,vol)
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      call tool_rebox(natms,mxatms,latt,rlatt,ccc)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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      call ewald_setp()
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c Self-interaction energy
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      call ewald_self(ewald1)
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      write(*,*) "ewald self",ewald1
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! Create exclude list
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      call list_excld(ntype)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! Create constraints list
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      call list_const(ncons,ntcons,consatm)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! Create bonds list
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      call list_bonds(nbond,ntbond,bondatm)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! Create shells list
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      call list_shell(nshel,ntshel,shelatm)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! Temperature parameters
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      degfree=dble(3*(natms-ntshel)-3-ntcons)
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      targetke=degfree*temp*boltzmann*0.5
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! Initial random velocities
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      if(.not.lveloc)call init_velo(iseed)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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      return
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      END