| 5 |
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"strange" atom types that are not normally handled by other simulation |
| 6 |
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packages. This includes atoms with orientational degrees of freedom |
| 7 |
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(point dipoles, sticky atoms), as well as transition metals under the |
| 8 |
< |
Embedded Atom Method (EAM). |
| 8 |
> |
Embedded Atom Method (EAM) or Sutton-Chen (SC) potentials. |
| 9 |
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|
| 10 |
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Simulations are started in OOPSE using two files: |
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| 24 |
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|
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Architecture CC CXX F90 Notes |
| 26 |
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------------------------- ---- ----- ----- ---------------------- |
| 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) |
| 27 |
> |
ix86-pc-linux-gnu icc icpc ifort (Intel versions 7-9) |
| 28 |
> |
powerpc-apple-darwin8.4.0 gcc g++ xlf (GNU v.4 / IBM XL v. 8.1) |
| 29 |
> |
x86_64-unknown-linux-gnu pgcc pgCC pgf95 (Portland Group v. 6.0) |
| 30 |
> |
sparc-sun-solaris2.8 cc CC f95 (Sun ONE Studio 10) |
| 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 |
| 32 |
> |
We've successfully compiled OOPSE with the Pathscale c, c++, and |
| 33 |
> |
Fortran95 compilers on the x86_64-unknown-linux-gnu architecture, |
| 34 |
> |
but a bug in the exception handling on these compilers causes |
| 35 |
> |
OOPSE to abort (rather than providing a useful error message) when |
| 36 |
> |
an error is found in the meta-data file. |
| 37 |
> |
|
| 38 |
> |
The GNU compilers, gcc and g++, work very well, but you will need to |
| 39 |
|
use a Fortran *95* compler for the fortran side of OOPSE, and |
| 40 |
|
pgf90 does not implement the required portions of the f95 |
| 41 |
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language. Fortran77 and Fortran90 (i.e. g77 and pgf90) are *not* |
| 42 |
< |
sufficient to compile the fortran portions of OOPSE. Tests |
| 43 |
< |
with the PATHSCALE compiler on 64-bit AMD Opteron machines |
| 44 |
< |
are ongoing. |
| 42 |
> |
sufficient to compile the fortran portions of OOPSE. Gfortran |
| 43 |
> |
does not yet build our fortran code, but g95 might. If you use |
| 44 |
> |
one of these compilers, please let us know of any build or runtime |
| 45 |
> |
errors. |
| 46 |
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|
| 47 |
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2) GNU make (also known as gmake). Regular make won't work. |
| 48 |
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Really. We've tried. Don't bother with regular make. |
| 61 |
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haven't tried. You can get MPICH here: |
| 62 |
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http://www-unix.mcs.anl.gov/mpi/mpich/ |
| 63 |
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|
| 58 |
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5) Assorted unix utilities (lexx, yacc) or their GNU equivalents. |
| 59 |
– |
|
| 64 |
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INSTRUCTIONS |
| 65 |
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|
| 66 |
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1) Get, build, and test the required pieces above. |
