[CPMD-list] CPMD problem

[Axel Kohlmeyer]

On Fri, 27 Oct 2006, kkarthur wrote:


AK> Dear CPMD users

dear <insert name please>,

AK> I calculate the Pt(100) surface with 3x3x3,but I meet some problem.
AK> 
AK> In Intel computer(Xeon), it has the error message like this:
AK> forrtl: severe (168): Program Exception - illegal instruction

AK> But in AMD64, it hasn't this problem.

are you using the (old) precompiled ATLAS x86_64 binary
from the bochum webserver?

as it turns out, the x86_64 implementation on intel
xeons is _not_ fully binary compatible with amd processors.
so you'd either have to roll your own or use, e.g.
intel's MKL on the xeon (or both).

cheers,
   axel.

AK> 
AK> I use the IFORT-AMD64 configulation to compiler the cpmd with 9.1036 intel fortran compiler.
AK> 
AK> Can you tell some how to solve this problem?
AK> 
AK> 

-- 
=======================================================================
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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If you make something idiot-proof, the universe creates a better idiot.