[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 two files: 

  1) a C-based meta-data (.md) file, and 

  2) a modified XYZ format for initial coordinate and velocity information.

Detailed descriptions of the structures of these two 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-darwin8.6.1      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 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.

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

    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/

INSTRUCTIONS

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

That's it.
Revision:	2752
Committed:	Tue May 16 02:06:37 2006 UTC (18 years, 1 month ago) by gezelter
File size:	3253 byte(s)
Log Message:	* empty log message *
#	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			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	gezelter	2568	ix86-pc-linux-gnu icc icpc ifort (Intel versions 7-9)
28	gezelter	2752	i386-apple-darwin8.6.1 icc icpc ifort (Intel version 9.1)
29			powerpc-apple-darwin8.6.0 gcc g++ xlf95 (GNU v.4 / IBM XL v. 8.1)
30	gezelter	2568	x86_64-unknown-linux-gnu pgcc pgCC pgf95 (Portland Group v. 6.0)
31	gezelter	2572	sparc-sun-solaris2.10 cc CC f95 (Sun ONE Studio 10)
32	gezelter	1490
33	gezelter	2568	We've successfully compiled OOPSE with the Pathscale c, c++, and
34			Fortran95 compilers on the x86_64-unknown-linux-gnu architecture,
35			but a bug in the exception handling on these compilers causes
36			OOPSE to abort (rather than providing a useful error message) when
37			an error is found in the meta-data file.
38
39	gezelter	2572	OOPSE uses features of the Fortran 95 language. The fortran
40			portions of our code will not compile if your compiler does not
41			support these particular features. Some (but not all) Fortran 90
42			compilers do support these features. None of the Fortran 77
43			compilers can be used to compile OOPSE.
44	gezelter	1490
45	gezelter	2572	Compilers that are known to fail on OOPSE: g77, Gfortran, Older
46			Portland Group compilers (pgf77, pgf90).
47
48			Compilers that are known to work on OOPSE: Intel's ifort,
49			Pathscale's pathf95, IBM's xlf95, Portland's pgf95 (version 6 or
50			higher), Sun's f95. There may be others that work also.
51
52	gezelter	2208	2) GNU make (also known as gmake). Regular make won't work.
53			Really. We've tried. Don't bother with regular make.
54			Seriously. You need GNU make. Did we mention that you
55			need GNU make?
56	gezelter	1490
57	gezelter	2205	3) Perl. Compilation dependencies in Fortran95 are somewhat
58			complicated, so the build process uses a perl script called
59	gezelter	2208	filepp to do this job. You need perl for filepp, so you
60			need perl to build OOPSE.
61	gezelter	2205
62			4) MPI is optional for the single processor version of OOPSE,
63			but is required if you want OOPSE to run in parallel.
64
65			We like MPICH-1.2.*. Other implementations might work, but we
66	gezelter	1490	haven't tried. You can get MPICH here:
67			http://www-unix.mcs.anl.gov/mpi/mpich/
68
69			INSTRUCTIONS
70
71			1) Get, build, and test the required pieces above.
72	gezelter	2205	2) ./configure (or ./configure --with-mpi=/usr/local/mpich)
73	gezelter	1490	3) make
74			4) make install
75
76	gezelter	2205	That's it.