[ViewVC] Annotation of: group/trunk/OOPSE-4/README

OOPSE

OOPSE is an open-source Object-Oriented Parallel Simulation Engine.
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) or Sutton-Chen (SC) potentials. 

Simulations are started in OOPSE using a single Molecular Dynamics (.md)
file.   These files must start with the <OOPSE> tag and must 
have two sections:

  1) a C-based <MetaData> section, and 

  2) a <Snapshot> block for initial coordinate and velocity information.

Detailed descriptions of the structures of these files are 
available in the "doc" directory.  Sample simulations are 
available in the "samples" directory. 

What you need to compile and use OOPSE:

 1) Good C, C++ and Fortran95 compilers.  We've built and tested OOPSE
    on the following architecture & compiler combinations:

    Architecture                CC     CXX     F90     Notes
    -------------------------   ----   -----   -----   ----------------------
    ix86-pc-linux-gnu           icc    icpc    ifort   (Intel versions 7-9)
    i386-apple-darwin8.7.1      icc    icpc    ifort   (Intel version 9.1)
    powerpc-apple-darwin8.7.0   gcc    g++     xlf95   (GNU v.4 / IBM XL v. 8.1)
    x86_64-unknown-linux-gnu    gcc    g++     pathf95 (GNU v.4 / Pathscale 2.5)
    sparc-sun-solaris2.10       cc     CC      f95     (Sun ONE Studio 10)
    
    We've also successfully compiled OOPSE with the Portland Group c, c++, 
    and Fortran95 compilers on the  x86_64-unknown-linux-gnu architecture.
  
    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.

    Fortran compilers that are known to fail on OOPSE: g77, Gfortran, 
    Older Portland Group compilers (pgf77, pgf90).

    Fortran 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 Open MPI.  Other implementations might work, but we
    haven't tried.  You can get Open MPI here: http://www.open-mpi.org/

INSTRUCTIONS

 1) Get, build, and test the required pieces above.
 2) ./configure  (or ./configure --with-mpi=/usr/local/openmpi)
 3) make
 4) make install

That's it.
Revision:	3027
Committed:	Tue Sep 26 21:55:29 2006 UTC (17 years, 11 months ago) by gezelter
File size:	3185 byte(s)
Log Message:	Starting cleanup for 4.0 release
#	User	Rev	Content
1	gezelter	1490	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	2568	Embedded Atom Method (EAM) or Sutton-Chen (SC) potentials.
9	gezelter	1490
10	gezelter	3027	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	1490
14	gezelter	3027	1) a C-based <MetaData> section, and
15	gezelter	1490
16	gezelter	3027	2) a <Snapshot> block for initial coordinate and velocity information.
17	gezelter	1490
18	gezelter	3027	Detailed descriptions of the structures of these files are
19	gezelter	1490	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	3027	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	1490
35	gezelter	3027	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	2568
38	gezelter	2572	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	1490
44	gezelter	3027	Fortran compilers that are known to fail on OOPSE: g77, Gfortran,
45			Older Portland Group compilers (pgf77, pgf90).
46	gezelter	2572
47	gezelter	3027	Fortran compilers that are known to work on OOPSE: Intel's ifort,
48	gezelter	2572	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	2208	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	1490
56	gezelter	2205	3) Perl. Compilation dependencies in Fortran95 are somewhat
57			complicated, so the build process uses a perl script called
58	gezelter	2208	filepp to do this job. You need perl for filepp, so you
59			need perl to build OOPSE.
60	gezelter	2205
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	3027	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	1490
67			INSTRUCTIONS
68
69			1) Get, build, and test the required pieces above.
70	gezelter	3027	2) ./configure (or ./configure --with-mpi=/usr/local/openmpi)
71	gezelter	1490	3) make
72			4) make install
73
74	gezelter	2205	That's it.