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What you need to compile and use OpenMD: |
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1) Good C, C++ and Fortran95 compilers. We've built and tested 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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Architecture CC CXX F90 Notes |
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------------------------- ---- ----- ----- ---------------------- |
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ix86-pc-linux-gnu icc icpc ifort (Intel v. 10) |
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i686-apple-darwin10.0.0 gcc g++ gfortran (GNU v.4.3) |
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i686-apple-darwin10.0.0 icc icpc ifort (Intel v. 11) |
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x86_64-unknown-linux-gnu gcc g++ pathf95 (Pathscale 3.2) |
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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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OpenMD uses features of the Fortran 95 language. The fortran |
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portions of our code will not compile if your compiler does not |
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support these particular features. Some (but not all) Fortran 90 |
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compilers do support these features. |
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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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and make sure you get a recent version. Mac OS X users can either |
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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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Compilers that are known to fail on OpenMD: g77, older versions of |
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gfortran, older Portland Group compilers (pgf77, pgf90). |
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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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Compilers that are known to work on OpenMD: Intel's ifort, |
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Pathscale's pathf95, IBM's xlf95, Portland-F¢s pgf95 (version 6 or-A |
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higher), Sun's f95. There may be others that work also. |
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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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|
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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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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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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 OpenMD. |
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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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4) 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-F¢t-A |
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tried. You can get Open MPI here: http://www.open-mpi.org/ |
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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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2) cmake . |
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3) make |
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4) make install |
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