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gezelter |
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OOPSE |
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mmeineke |
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gezelter |
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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 4 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 easily. |
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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++ and Fortran95 compilers. We've built and tested OOPSE using |
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the Intel compilers (ifc and icc) on Linux machines. Outside of our |
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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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can obtain SPRNG here: http://sprng.cs.fsu.edu/ |
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INSTRUCTIONS |
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1) Get, build, and test the required pieces above. |
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2) ./configure |
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3) make |
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4) make install |
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That's it. Documentation is for wimps. |
