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Committed: Fri Apr 15 22:22:10 2005 UTC (19 years, 2 months ago) by gezelter
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# 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).
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 powerpc-apple-darwin7.8.0 xlc xlc++ xlf (IBM XL v. 6.0/8.1)
29 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 sufficient to compile the fortran portions of OOPSE. Tests
38 with the PATHSCALE compiler on 64-bit AMD Opteron machines
39 are ongoing.
40
41 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
45 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 haven't tried. You can get MPICH here:
54 http://www-unix.mcs.anl.gov/mpi/mpich/
55
56 5) Assorted unix utilities (lexx, yacc) or their GNU equivalents.
57
58 INSTRUCTIONS
59
60 1) Get, build, and test the required pieces above.
61 2) ./configure (or ./configure --with-mpi=/usr/local/mpich)
62 3) make
63 4) make install
64
65 That's it.