--- trunk/OOPSE/README 2003/04/03 13:43:02 444 +++ trunk/OOPSE/README 2004/07/16 16:44:45 1332 @@ -1,38 +1,34 @@ OOPSE OOPSE is an open-source Object-Oriented Parallel Simulation Engine. -It is a mongrel code which uses no less than 5 programming languages -(although it is primarily written in C++ and Fortran95). Input files -are handled using the (included) Bizarre Atom Simulation Syntax (BASS) -library. The BASS library can handle atoms that don't fit the -standard picture of what the rest of the world uses for atoms -(i.e. our atoms can be "lumpy"; they have orientational degrees of -freedom). We can also handle some transition metal simulations using -the Embedded Atom Method (EAM) and other similar force fields. OOPSE -doesn't yet do force fields with charges, although it does handles -dipoles quite handily. +It is primarily used to perform molecular dynamics simulations on +"strange" atom types that are not normally handled by other simulation +packages. This includes atoms with orientational degrees of freedom +(point dipoles, sticky atoms), as well as transition metals under the +Embedded Atom Method (EAM). +Input files are handled using the (included) Bizarre Atom Simulation +Syntax (BASS) library. + What you need to compile and use OOPSE: - 0) A strong stomach. Mixed-language code can get ugly. + 1) Good C, C++ and Fortran95 compilers. We've built and tested OOPSE + using version 8 of the Intel compilers (ifort, icpc and icc) on Linux + machines. We also routinely build and test under Mac OS X using the + IBM compilers (xlf95, vac++). OOPSE should build with g++ and gcc, + but you'll still need a good fortran *95* compiler. Fortran77 and + Fortran90 are *not* sufficient to compile OOPSE. - 1) *Good* C++ and Fortran95 compilers. We've built and tested OOPSE - using the Intel compilers (ifc and icc) on Linux machines. Outside - of our setup, you're pretty much on your own... - 2) MPI. We like MPICH. Other implementations might work, but we haven't tried. You can get MPICH here: http://www-unix.mcs.anl.gov/mpi/mpich/ - 3) The f90 bindings for MPI. These are built by MPICH if it finds a - f90 compiler. There might be others out there for other - implementations, but we haven't tested. Try starting here: - http://duvel.lowtem.hokudai.ac.jp/~jim/software/f90_mpi_lib.html - - 4) The Scalable Parallel Random Number Generators Library (SPRNG). You + 3) The Scalable Parallel Random Number Generators Library (SPRNG). You can obtain SPRNG here: http://archive.ncsa.uiuc.edu/Apps/CMP/RNG/RNG-home.html + 4) Assorted unix utilities (lexx, yacc, make) or their GNU equivalents. + INSTRUCTIONS 1) Get, build, and test the required pieces above. @@ -40,4 +36,6 @@ That's it. Documentation is for wimps. 3) make 4) make install -That's it. Documentation is for wimps. +That's it. Documentation will be forthcoming after the paper is +published. +