trunk/OOPSE-2.0/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). 

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 & 8)
    powerpc-apple-darwin7.8.0   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)
    
    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.  Tests
    with the PATHSCALE compiler on 64-bit AMD Opteron machines
    are ongoing.

 2) GNU make.  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.

 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/

 5) Assorted unix utilities (lexx, yacc) or their GNU equivalents. 

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:	2205
Committed:	Fri Apr 15 22:22:10 2005 UTC (19 years, 2 months ago) by gezelter
File size:	2660 byte(s)
Log Message:	Documentation changes
#	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			Embedded Atom Method (EAM).
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 & 8)
28	gezelter	2205	powerpc-apple-darwin7.8.0 xlc xlc++ xlf (IBM XL v. 6.0/8.1)
29	gezelter	1490	mips-sgi-irix6.5 cc CC f90 (MIPSpro 7.4)
30			sparc-sun-solaris2.8 cc CC f95 (Forte Developer 7)
31
32			We've successfully compiled OOPSE with gcc and g++, as well as
33			pgcc and pgCC in linux environments. However, you will need to
34			use a Fortran 95 compler for the fortran side of OOPSE, and
35			pgf90 does not implement the required portions of the f95
36			language. Fortran77 and Fortran90 (i.e. g77 and pgf90) are not
37	gezelter	2205	sufficient to compile the fortran portions of OOPSE. Tests
38			with the PATHSCALE compiler on 64-bit AMD Opteron machines
39			are ongoing.
40	gezelter	1490
41	gezelter	2205	2) GNU make. Regular make won't work. Really. We've tried.
42			Don't bother with regular make. Seriously. You need GNU make.
43			Did we mention that you need GNU make?
44	gezelter	1490
45	gezelter	2205	3) Perl. Compilation dependencies in Fortran95 are somewhat
46			complicated, so the build process uses a perl script called
47			filepp to do this job. You need perl.
48
49			4) MPI is optional for the single processor version of OOPSE,
50			but is required if you want OOPSE to run in parallel.
51
52			We like MPICH-1.2.*. Other implementations might work, but we
53	gezelter	1490	haven't tried. You can get MPICH here:
54			http://www-unix.mcs.anl.gov/mpi/mpich/
55
56	gezelter	2205	5) Assorted unix utilities (lexx, yacc) or their GNU equivalents.
57	gezelter	1490
58			INSTRUCTIONS
59
60			1) Get, build, and test the required pieces above.
61	gezelter	2205	2) ./configure (or ./configure --with-mpi=/usr/local/mpich)
62	gezelter	1490	3) make
63			4) make install
64
65	gezelter	2205	That's it.