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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 a mongrel code which uses no less than 5 programming languages |
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(although it is primarily written in C++ and Fortran95). Input files |
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are handled using the (included) Bizarre Atom Simulation Syntax (BASS) |
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library. The BASS library can handle atoms that don't fit the |
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standard picture of what the rest of the world uses for atoms |
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(i.e. our atoms can be "lumpy"; they have orientational degrees of |
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freedom). We can also handle some transition metal simulations using |
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the Embedded Atom Method (EAM) and other similar force fields. OOPSE |
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doesn't yet do force fields with charges, although it does handles |
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dipoles quite handily. |
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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). |
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Input files are handled using the (included) Bizarre Atom Simulation |
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Syntax (BASS) library. |
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What you need to compile and use OOPSE: |
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0) A strong stomach. Mixed-language code can get ugly. |
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1) Good C, C++ and Fortran95 compilers. We've built and tested OOPSE |
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using version 8 of the Intel compilers (ifort, icpc and icc) on Linux |
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machines. We also routinely build and test under Mac OS X using the |
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IBM compilers (xlf95, vac++). OOPSE should build with g++ and gcc, |
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but you'll still need a good fortran *95* compiler. Fortran77 and |
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Fortran90 are *not* sufficient to compile OOPSE. |
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1) *Good* C++ and Fortran95 compilers. We've built and tested OOPSE |
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using the Intel compilers (ifc and icc) on Linux machines. Outside |
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of our setup, you're pretty much on your own... |
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2) MPI. We like MPICH. 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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3) The f90 bindings for MPI. These are built by MPICH if it finds a |
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f90 compiler. There might be others out there for other |
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implementations, but we haven't tested. Try starting here: |
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http://duvel.lowtem.hokudai.ac.jp/~jim/software/f90_mpi_lib.html |
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4) The Scalable Parallel Random Number Generators Library (SPRNG). You |
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3) The Scalable Parallel Random Number Generators Library (SPRNG). You |
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can obtain SPRNG here: |
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http://archive.ncsa.uiuc.edu/Apps/CMP/RNG/RNG-home.html |
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4) Assorted unix utilities (lexx, yacc, make) or their GNU equivalents. |
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INSTRUCTIONS |
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1) Get, build, and test the required pieces above. |
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3) make |
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4) make install |
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That's it. Documentation is for wimps. |
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That's it. Documentation will be forthcoming after the paper is |
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published. |
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