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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). |
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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 & 8) |
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powerpc-apple-darwin7.8.0 xlc xlc++ xlf (IBM XL v. 6.0/8.1) |
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mips-sgi-irix6.5 cc CC f90 (MIPSpro 7.4) |
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sparc-sun-solaris2.8 cc CC f95 (Forte Developer 7) |
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We've successfully compiled OOPSE with gcc and g++, as well as |
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pgcc and pgCC in linux environments. However, 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. Tests |
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with the PATHSCALE compiler on 64-bit AMD Opteron machines |
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are ongoing. |
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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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5) Assorted unix utilities (lexx, yacc) 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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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. |
