[CPMD-list] CPMD on DEC-ALPHA!

[Axel Kohlmeyer]

On Thu, 22 Dec 2005, [gb2312] ´÷¼ÑîÚ wrote:


DJ> I would like to find out if anyone has tried/succeeded in porting the CPMD
DJ> code  to the unix system:DEC-ALPHA . Please, let me know what are the

CPMD should run out-of-the box on dec-alpha. we are using it here on the
TCS machine in pittsburgh: http://www.psc.edu/machines/tcs/lemieux.html

DJ> necessary changes in the code as it appears that simple recompilation with
DJ> new compiler options/Makefile doesn't work (The code compiles but then
DJ> produces segmentation faults). When I make it , the error is that ld: Can't locate

can you please elaborate. which version of cpmd, what are the changed 
makefile flags, OS and compiler versions etc.

DJ> the lcxml,and f90: Failure when f90 link. Before trying to debug again,I wanted to
DJ> get expert opinion and hence this message.

cxml is the 'compaq extended math library', it was named dxml on older 
dec machines. this is a separate package and needs to be licensend and
installed. if you can't get that, you may want to replace it by another
package that provides BLAS/LAPACK functionality (e.g. ATLAS. or -- with 
a significant performance penalty -- plain BLAS/LAPACK from the netlib 
sources). 

regards,
    axel.

DJ> Thank you very much in advance.
DJ> 
DJ> Sincerely,
DJ> Dai Jiayu
DJ> 
DJ> 
DJ> _______________________________________________
DJ> CPMD-list mailing list
DJ> CPMD-list at cpmd.org
DJ> http://cpmd.org/mailman/listinfo/cpmd-list
DJ> 

-- 
=======================================================================
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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