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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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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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sufficient to compile the fortran portions of OOPSE. |
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2) 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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can obtain SPRNG here: http://sprng.cs.fsu.edu/ |
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SPRNG is a *requirement* for compiling OOPSE. |
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3) MPI. We like MPICH. Other implementations might work, but we |
