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root/OpenMD/branches/development/README
Revision: 869
Committed: Mon Jan 16 23:10:15 2006 UTC (19 years, 5 months ago) by gezelter
Original Path: trunk/README
File size: 3054 byte(s)
Log Message:
Getting ready for release!

File Contents

# Content
1 OOPSE
2
3 OOPSE is an open-source Object-Oriented Parallel Simulation Engine.
4 It is primarily used to perform molecular dynamics simulations on
5 "strange" atom types that are not normally handled by other simulation
6 packages. This includes atoms with orientational degrees of freedom
7 (point dipoles, sticky atoms), as well as transition metals under the
8 Embedded Atom Method (EAM) or Sutton-Chen (SC) potentials.
9
10 Simulations are started in OOPSE using two files:
11
12 1) a C-based meta-data (.md) file, and
13
14 2) a modified XYZ format for initial coordinate and velocity information.
15
16 Detailed descriptions of the structures of these two files are
17 available in the "doc" directory. Sample simulations are
18 available in the "samples" directory.
19
20 What you need to compile and use OOPSE:
21
22 1) Good C, C++ and Fortran95 compilers. We've built and tested OOPSE
23 on the following architecture & compiler combinations:
24
25 Architecture CC CXX F90 Notes
26 ------------------------- ---- ----- ----- ----------------------
27 ix86-pc-linux-gnu icc icpc ifort (Intel versions 7-9)
28 powerpc-apple-darwin8.4.0 gcc g++ xlf (GNU v.4 / IBM XL v. 8.1)
29 x86_64-unknown-linux-gnu pgcc pgCC pgf95 (Portland Group v. 6.0)
30 sparc-sun-solaris2.8 cc CC f95 (Sun ONE Studio 10)
31
32 We've successfully compiled OOPSE with the Pathscale c, c++, and
33 Fortran95 compilers on the x86_64-unknown-linux-gnu architecture,
34 but a bug in the exception handling on these compilers causes
35 OOPSE to abort (rather than providing a useful error message) when
36 an error is found in the meta-data file.
37
38 The GNU compilers, gcc and g++, work very well, but you will need to
39 use a Fortran *95* compler for the fortran side of OOPSE, and
40 pgf90 does not implement the required portions of the f95
41 language. Fortran77 and Fortran90 (i.e. g77 and pgf90) are *not*
42 sufficient to compile the fortran portions of OOPSE. Gfortran
43 does not yet build our fortran code, but g95 might. If you use
44 one of these compilers, please let us know of any build or runtime
45 errors.
46
47 2) GNU make (also known as gmake). Regular make won't work.
48 Really. We've tried. Don't bother with regular make.
49 Seriously. You need GNU make. Did we mention that you
50 need GNU make?
51
52 3) Perl. Compilation dependencies in Fortran95 are somewhat
53 complicated, so the build process uses a perl script called
54 filepp to do this job. You need perl for filepp, so you
55 need perl to build OOPSE.
56
57 4) MPI is optional for the single processor version of OOPSE,
58 but is required if you want OOPSE to run in parallel.
59
60 We like MPICH-1.2.*. Other implementations might work, but we
61 haven't tried. You can get MPICH here:
62 http://www-unix.mcs.anl.gov/mpi/mpich/
63
64 INSTRUCTIONS
65
66 1) Get, build, and test the required pieces above.
67 2) ./configure (or ./configure --with-mpi=/usr/local/mpich)
68 3) make
69 4) make install
70
71 That's it.