--- trunk/README 2004/09/24 04:16:43 2 +++ trunk/README 2006/05/16 02:06:37 956 @@ -5,7 +5,7 @@ packages. This includes atoms with orientational degr "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). +Embedded Atom Method (EAM) or Sutton-Chen (SC) potentials. Simulations are started in OOPSE using two files: @@ -24,39 +24,53 @@ What you need to compile and use OOPSE: Architecture CC CXX F90 Notes ------------------------- ---- ----- ----- ---------------------- - ix86-pc-linux-gnu icc icpc ifort (Intel versions 7 & 8) - powerpc-apple-darwin7.4.0 xlc xlc++ xlf (IBM XL v. 6.0/8.1) - mips-sgi-irix6.5 cc CC f90 (MIPSpro 7.4) - sparc-sun-solaris2.8 cc CC f95 (Forte Developer 7) + ix86-pc-linux-gnu icc icpc ifort (Intel versions 7-9) + i386-apple-darwin8.6.1 icc icpc ifort (Intel version 9.1) + powerpc-apple-darwin8.6.0 gcc g++ xlf95 (GNU v.4 / IBM XL v. 8.1) + x86_64-unknown-linux-gnu pgcc pgCC pgf95 (Portland Group v. 6.0) + sparc-sun-solaris2.10 cc CC f95 (Sun ONE Studio 10) - We've successfully compiled OOPSE with gcc and g++, as well as - pgcc and pgCC in linux environments. However, you will need to - use a Fortran *95* compler for the fortran side of OOPSE, and - pgf90 does not implement the required portions of the f95 - language. Fortran77 and Fortran90 (i.e. g77 and pgf90) are *not* - sufficient to compile the fortran portions of OOPSE. + We've successfully compiled OOPSE with the Pathscale c, c++, and + Fortran95 compilers on the x86_64-unknown-linux-gnu architecture, + but a bug in the exception handling on these compilers causes + OOPSE to abort (rather than providing a useful error message) when + an error is found in the meta-data file. + + OOPSE uses features of the Fortran 95 language. The fortran + portions of our code will not compile if your compiler does not + support these particular features. Some (but not all) Fortran 90 + compilers do support these features. None of the Fortran 77 + compilers can be used to compile OOPSE. - 2) The Scalable Parallel Random Number Generators Library (SPRNG). You - can obtain SPRNG here: http://sprng.cs.fsu.edu/ - SPRNG is a *requirement* for compiling OOPSE. + Compilers that are known to fail on OOPSE: g77, Gfortran, Older + Portland Group compilers (pgf77, pgf90). - 3) MPI. We like MPICH. Other implementations might work, but we + Compilers that are known to work on OOPSE: Intel's ifort, + Pathscale's pathf95, IBM's xlf95, Portland's pgf95 (version 6 or + higher), Sun's f95. There may be others that work also. + + 2) GNU make (also known as gmake). Regular make won't work. + Really. We've tried. Don't bother with regular make. + Seriously. You need GNU make. Did we mention that you + need GNU make? + + 3) Perl. Compilation dependencies in Fortran95 are somewhat + complicated, so the build process uses a perl script called + filepp to do this job. You need perl for filepp, so you + need perl to build OOPSE. + + 4) MPI is optional for the single processor version of OOPSE, + but is required if you want OOPSE to run in parallel. + + We like MPICH-1.2.*. Other implementations might work, but we haven't tried. You can get MPICH here: http://www-unix.mcs.anl.gov/mpi/mpich/ - MPI is only required if you want a parallel version of OOPSE. - 4) Assorted unix utilities (lexx, yacc, make) or their GNU - equivalents. The Gnu version of make is pretty much a requirement on - SGI machines. - - INSTRUCTIONS 1) Get, build, and test the required pieces above. - 2) ./configure + 2) ./configure (or ./configure --with-mpi=/usr/local/mpich) 3) make 4) make install -That's it. Documentation will be forthcoming after the paper is -published. - +That's it.