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Revision: 1055
Committed: Tue Sep 26 21:55:29 2006 UTC (18 years, 7 months ago) by gezelter
Original Path: trunk/README
File size: 3185 byte(s)
Log Message: 
Starting cleanup for 4.0 release

File Contents

# User Rev Content
1 gezelter 2 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 gezelter 869 Embedded Atom Method (EAM) or Sutton-Chen (SC) potentials.
9 gezelter 2
10 gezelter 1055 Simulations are started in OOPSE using a single Molecular Dynamics (.md)
11     file. These files must start with the <OOPSE> tag and must
12     have two sections:
13 gezelter 2
14 gezelter 1055 1) a C-based <MetaData> section, and
15 gezelter 2
16 gezelter 1055 2) a <Snapshot> block for initial coordinate and velocity information.
17 gezelter 2
18 gezelter 1055 Detailed descriptions of the structures of these files are
19 gezelter 2 available in the "doc" directory. Sample simulations are
20     available in the "samples" directory.
21    
22     What you need to compile and use OOPSE:
23    
24     1) Good C, C++ and Fortran95 compilers. We've built and tested OOPSE
25     on the following architecture & compiler combinations:
26    
27 gezelter 1055 Architecture CC CXX F90 Notes
28     ------------------------- ---- ----- ----- ----------------------
29     ix86-pc-linux-gnu icc icpc ifort (Intel versions 7-9)
30     i386-apple-darwin8.7.1 icc icpc ifort (Intel version 9.1)
31     powerpc-apple-darwin8.7.0 gcc g++ xlf95 (GNU v.4 / IBM XL v. 8.1)
32     x86_64-unknown-linux-gnu gcc g++ pathf95 (GNU v.4 / Pathscale 2.5)
33     sparc-sun-solaris2.10 cc CC f95 (Sun ONE Studio 10)
34 gezelter 2
35 gezelter 1055 We've also successfully compiled OOPSE with the Portland Group c, c++,
36     and Fortran95 compilers on the x86_64-unknown-linux-gnu architecture.
37 gezelter 869
38 gezelter 873 OOPSE uses features of the Fortran 95 language. The fortran
39     portions of our code will not compile if your compiler does not
40     support these particular features. Some (but not all) Fortran 90
41     compilers do support these features. None of the Fortran 77
42     compilers can be used to compile OOPSE.
43 gezelter 2
44 gezelter 1055 Fortran compilers that are known to fail on OOPSE: g77, Gfortran,
45     Older Portland Group compilers (pgf77, pgf90).
46 gezelter 873
47 gezelter 1055 Fortran compilers that are known to work on OOPSE: Intel's ifort,
48 gezelter 873 Pathscale's pathf95, IBM's xlf95, Portland's pgf95 (version 6 or
49     higher), Sun's f95. There may be others that work also.
50    
51 gezelter 511 2) GNU make (also known as gmake). Regular make won't work.
52     Really. We've tried. Don't bother with regular make.
53     Seriously. You need GNU make. Did we mention that you
54     need GNU make?
55 gezelter 2
56 gezelter 508 3) Perl. Compilation dependencies in Fortran95 are somewhat
57     complicated, so the build process uses a perl script called
58 gezelter 511 filepp to do this job. You need perl for filepp, so you
59     need perl to build OOPSE.
60 gezelter 508
61     4) MPI is optional for the single processor version of OOPSE,
62     but is required if you want OOPSE to run in parallel.
63    
64 gezelter 1055 We like Open MPI. Other implementations might work, but we
65     haven't tried. You can get Open MPI here: http://www.open-mpi.org/
66 gezelter 2
67     INSTRUCTIONS
68    
69     1) Get, build, and test the required pieces above.
70 gezelter 1055 2) ./configure (or ./configure --with-mpi=/usr/local/openmpi)
71 gezelter 2 3) make
72     4) make install
73    
74 gezelter 508 That's it.