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OOPSE |
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OOPSE is an open-source Object-Oriented Parallel Simulation Engine. |
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It is primarily used to perform molecular dynamics simulations on |
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"strange" atom types that are not normally handled by other simulation |
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packages. This includes atoms with orientational degrees of freedom |
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(point dipoles, sticky atoms), as well as transition metals under the |
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Embedded Atom Method (EAM) or Sutton-Chen (SC) potentials. |
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Simulations are started in OOPSE using two files: |
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1) a C-based meta-data (.md) file, and |
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2) a modified XYZ format for initial coordinate and velocity information. |
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Detailed descriptions of the structures of these two files are |
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available in the "doc" directory. Sample simulations are |
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available in the "samples" directory. |
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What you need to compile and use OOPSE: |
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1) Good C, C++ and Fortran95 compilers. We've built and tested OOPSE |
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on the following architecture & compiler combinations: |
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Architecture CC CXX F90 Notes |
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------------------------- ---- ----- ----- ---------------------- |
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ix86-pc-linux-gnu icc icpc ifort (Intel versions 7-9) |
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powerpc-apple-darwin8.4.0 gcc g++ xlf (GNU v.4 / IBM XL v. 8.1) |
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x86_64-unknown-linux-gnu pgcc pgCC pgf95 (Portland Group v. 6.0) |
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sparc-sun-solaris2.8 cc CC f95 (Sun ONE Studio 10) |
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We've successfully compiled OOPSE with the Pathscale c, c++, and |
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Fortran95 compilers on the x86_64-unknown-linux-gnu architecture, |
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but a bug in the exception handling on these compilers causes |
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OOPSE to abort (rather than providing a useful error message) when |
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an error is found in the meta-data file. |
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The GNU compilers, gcc and g++, work very well, but you will need to |
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use a Fortran *95* compler for the fortran side of OOPSE, and |
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pgf90 does not implement the required portions of the f95 |
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language. Fortran77 and Fortran90 (i.e. g77 and pgf90) are *not* |
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sufficient to compile the fortran portions of OOPSE. Gfortran |
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does not yet build our fortran code, but g95 might. If you use |
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one of these compilers, please let us know of any build or runtime |
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errors. |
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2) GNU make (also known as gmake). Regular make won't work. |
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Really. We've tried. Don't bother with regular make. |
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Seriously. You need GNU make. Did we mention that you |
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need GNU make? |
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3) Perl. Compilation dependencies in Fortran95 are somewhat |
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complicated, so the build process uses a perl script called |
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filepp to do this job. You need perl for filepp, so you |
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need perl to build OOPSE. |
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4) MPI is optional for the single processor version of OOPSE, |
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but is required if you want OOPSE to run in parallel. |
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We like MPICH-1.2.*. Other implementations might work, but we |
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haven't tried. You can get MPICH here: |
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http://www-unix.mcs.anl.gov/mpi/mpich/ |
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INSTRUCTIONS |
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1) Get, build, and test the required pieces above. |
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2) ./configure (or ./configure --with-mpi=/usr/local/mpich) |
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3) make |
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4) make install |
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That's it. |
