[CPMD-list] Re: undefined references to dcopy_

[Axel Kohlmeyer]

On Mon, 4 Apr 2005, John Kofi Dogbe wrote:

JD> Greetings from "the biggest little city ...".

hi john,

JD> Please, can anybody help me with the following compilation error/problem?
JD> I'm using the evaluation version of the Portland Group Compiler. I'm
JD> considering purchasing it for Athlon AMD64 based cluster running RHEL 3.0.
JD> In any case, I have compiled CPMD with IFC and the idea is to test the
JD> executables from both compilers ...

in my tests, the EM64T version of the intel compiler was on 
average about 5% faster. the PGI compilers have some problems
with miscompiling code occasionally, but that happens mostly
when using 'new' fortran90 features.

JD> Anyways, I'll appreciate your suggestions on what I'm doing wrong or what
JD> I'm missing. I'll also appreciate your experiences on a choice of compiler
JD> that can best work for my arch.
JD> 
JD> >>> find below part of the console ouput from make ...
JD> 
JD> mdfile.o(.text+0x1a3f): In function `mdfile_':
JD> : undefined reference to `dcopy_'
JD> mdfile.o(.text+0x1a97): more undefined references to `dcopy_' follow
JD> kdp_diag.o(.text+0x9a3): In function `kdp_diag_':
JD> : undefined reference to `zhpev_'

...

those are all BLAS/LAPACK subroutines. you need to link 
to a library that provides those functions, e.g. ATLAS, ACML,
 or (with the least preference BLAS/LAPACK). with the
intel compilers, you can also use the EM64T version
of the MKL (i have successfully tested version 7.2.1pl3),
it is roughly of the same speed as ATLAS and ACML.

[...]

regards,
	axel.

JD> make: *** [cpmd.x] Error 2
JD> 
JD> 
JD> Thanks in advance.
JD> John
JD> --
JD> **The first is not necessarily the Leader**
JD> 
JD> 	"If I have spoken evil, bear witness of the evil:
JD> 		but if well, why smitest thou me?"
JD> 				-- Jesus Christ (John, 18:23)
JD> 
JD> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.