[CPMD-list] compiling problem

[Axel Kohlmeyer]

On Fri, 6 Apr 2007, Kozin, I (Igor) wrote:

> Append -DINTEL_MKL to the CPPFLAGS list
>  
> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC -DINTEL_MKL

or alternatively add -Wl,--allow-multiple-definition to LFLAGS.

cheers,
   axel.
>  
> I. Kozin  (i.kozin at dl.ac.uk)
> CCLRC Daresbury Laboratory, WA4 4AD, UK
> skype: in_kozin
> tel: +44 (0) 1925 603308
> http://www.cse.clrc.ac.uk/disco 
> 
> ________________________________
> 
> From: cpmd-list-bounces at cpmd.org on behalf of Zoltan Varga
> Sent: Fri 06/04/2007 09:03
> To: cpmd-list at cpmd.org
> Subject: [CPMD-list] compiling problem
> 
> 
> Dear all,
> 
> I would like to compile cpmd (3.11.1) to a Pentium(D) machine running SUSE Linux 10.2. I have IFORT for Intel(R) EM64T-based applications, 9.1 and MKL 9.0. 
> During the compilation I get the following error message:
> 
> /opt/intel/mkl/9.0/lib/em64t//libmkl_em64t.a(_izamax_fb.o): In function `izamax_':
> _izamax_iface.c:(.text+0x0): multiple definition of `izamax_'
> util.o:./util.f:(.text+0xdc0): first defined here
> ld: Warning: size of symbol `izamax_' changed from 108 in util.o to 234 in /opt/intel/mkl/9.0/lib/em64t//
> make: *** [cpmd.x] Error 1
> 
> It seems to me that there is some problem with MKL (but I'm not a big programmer nor a linux guru), so I tried to use older versions, 8.0 and 8.1, but I got even stranger errors ( a lot of variables were not defined).
> A have also tried libatlas_x86_mt.a from Axel Kohlmeyer's page, and in that case the compliation was successfull, and cpmd worked for small systems, but for large ones (like the system with 32 water from the tutorial) it crashed with the following: 
> 
>  forrtl: severe (168): Program Exception - illegal instruction
> 
> Here is my Makefile:
> 
> #----------------------------------------------------------------------------
> # Makefile for cpmd.x (plane wave electronic calculation)
> # Configuration: SIBELIUS
> # Creation of Makefile: ápr  3 2007
> # on Linux sibelius 2.6.18.2-34-default #1 SMP Mon Nov 27 11:46:27 UTC 2006 x86_64 x86_64 x86_64 GNU/Linux
> # Author: zozo
> #----------------------------------------------------------------------------
> #
> SHELL = /bin/sh
> #
> #--------------- Default Configuration for SIBELIUS ---------------
> SRC  = .
> DEST = .
> BIN  = .
> FFLAGS = -pc64  -tpp7 -O2 -unroll
> LFLAGS = -static-libcxa -Xlinker -Bstatic -lsvml -L/opt/intel/mkl/9.0/lib/em64t/ -lmkl_lapack -lmkl_em64t -lguide -Vaxlib -Xlinker -B$
> CFLAGS = -O2 -Wall -m64
> CPP = /lib/cpp -P -C -traditional
> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC
> NOOPT_FLAG =
> CC = gcc
> FC = ifort -c
> LD = ifort
> AR = ar
> 
> Any suggestion would be appreciated!
> 
> Zoltan Varga, PhD student
> TU Budapest
> Dept. of Phys. Chem. and Material Sci.
> 
> 
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> 

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