[CPMD-list] is it ever possible to compile with gnu?

[Axel Kohlmeyer]

On Tue, 31 Oct 2006, Philip Shemella wrote:

hi philip,

PS> Hi, I have successfully compiled the latest version with intel fortran 
PS> compiler, AMD64 with MPI.  Everything works well when I set up the MPI 
PS> environment by myself.
PS> 
PS>   But... when the MPI environment is set up through the sge queue 
PS> system, -- no luck.

strange. what are the error messages?
 
PS> The system administrator says that to get it to run in the queue system, 
PS> then CPMD needs to be compiled with gnu, and we are working on that at 

i seriously doubt that. i've been using cpmd compiled with intel
fortran on a wide variety of machines and batch systems and there
always was a way.

PS> the present.

cpmd _has_ been ported to gnu fortran and a corresponding 
serial configuration is included into the distribution.
to compile in parallel, you should only need to add 
-DPARALLEL -DMYRINET (the latter even if you don't use
myrinet, the name is for historical reasons) to CPPFLAGS
and replace the compilers with the corresponding mpi compiler 
wrappers.

PS> I am 99.9% sure that the answer is NO " I cannot compile with gnu "  and 
PS> I'm happy to believe that 100%, but I'd like to hear from the community 
PS> that no one has compiled parallel with gnu.

there is no technical reason why cpmd should not work
in parallel with gfortran (mind you not g77!) when it
work serially. the parallel code part is small and 
not platform specific (as it only uses MPI).

cheers,
   axel.

PS> 
PS> Thanks, Phil
PS> 
PS> 
PS> _______________________________________________
PS> CPMD-list mailing list
PS> CPMD-list at cpmd.org
PS> http://cpmd.org/mailman/listinfo/cpmd-list
PS> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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