[CPMD-list] compiling problem

[Kozin, I (Igor)]

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

 
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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