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OpenMD simulation is specified using a very simple meta-data language |
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that is easy to learn. |
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|
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Simulations are started in OpenMD using a single Molecular Dynamics (.md) |
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file. These files must start with the <OpenMD> tag and must |
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have two sections: |
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Simulations are started in OpenMD using a single Molecular Dynamics (.md) |
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file. These files must start with the <OpenMD> tag and must have two |
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sections: |
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1) a C-based <MetaData> section, and |
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2) a <Snapshot> block for initial coordinate and velocity information. |
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Detailed descriptions of the structures of these 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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Detailed descriptions of the structures of these files are available |
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in the "doc" directory. Sample simulations are available in the |
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"samples" directory. |
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What you need to compile and use OpenMD: |
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1) Good C++ and C compilers. We've built and tested OpenMD |
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on the following architecture & compiler combinations: |
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1) A good C++ compiler. We've built and tested OpenMD on the |
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following architecture & compiler combinations: |
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|
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Architecture CC CXX Notes |
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------------------------- ---- ----- ---------------------- |
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ix86-pc-linux-gnu icc icpc (Intel v. 10) |
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i386-apple-darwin11.1.0 gcc g++ (GNU v.4.3) |
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i386-apple-darwin11.1.0 icc icpc (Intel v. 12) |
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x86_64-unknown-linux-gnu gcc g++ (Pathscale 3.2) |
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Architecture CXX Notes |
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------------------------- ---- ---------------------- |
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Mac OS X 10.8 (intel) c++ (Apple clang version 4.1) |
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Mac OS X 10.8 (intel) g++ (GNU version 4.7) |
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Mac OS X 10.8 (intel) icpc (Intel version 12.1) |
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Linux (RHEL 5.9 - x86_64) icpc (Intel version 12.1) |
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Linux (RHEL 5.9 - x86_64) pgCC (Portland Group version 12.3) |
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OpenMD uses features in the standard template library (STL). Most |
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(but not all) C++ compilers support these features. |
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|
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2) CMake, a cross-platform build system which is available at |
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http://www.cmake.org Most Linux and some Unix distributions |
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provide CMake as a standard package. If not, please download it, |
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download the CMake installer or install it from the command line |
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using macports. |
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|
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3) MPI-2 is optional for the single processor version of OpenMD, but |
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is required if you want OpenMD to run in parallel. We like |
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OpenMPI. Other implementations of MPI-2 might work, but we haven't |
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tested them. You can get Open MPI here: http://www.open-mpi.org/ |
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3) An implementation of MPI-2 is optional for the single processor |
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> |
version of OpenMD, but is required if you want OpenMD to run in |
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parallel. We like OpenMPI. Other implementations of MPI-2 might |
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work, but we haven't tried. You can get Open MPI here: |
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http://www.open-mpi.org/ |
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4) Other optional (but quite useful) libraries that will unlock some |
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features of OpenMD: |
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Open Babel: http://openbabel.org |
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Qhull: http://www.qhull.org |
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FFTW: http://www.fftw.org |
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Doxygen: http://www.doxygen.org |
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5) Some of the utility scripts depend on Python and Perl. These |
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interpreters are common installations on most flavors of Unix and |
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Mac OS X. |
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|
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– |
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INSTRUCTIONS |
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1) Get, build, and test the required pieces above. |
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2) cmake . |
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3) make |
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4) make install |
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2) mkdir build |
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3) cd build |
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4) cmake .. |
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5) make |
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6) sudo make install |
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That's it. |
