[CPMD-list] Compiling using IFC and MKL

[Axel Kohlmeyer]

On Thu, 25 Aug 2005, yinghui lei wrote:

YL> Dear all , i have tried CPMD code on pentium4 using
YL> IFC compiler(8.2) and MKL library. i have some errors

please note, that the last intel fortran releases were
version 7.1, 8.0, 8.1, and 9.0. so you either must have
a different version or a fake. ;-)

YL> reference to `_MKL_SERV_lsame'
YL> /net/mkl/users/sv/721/052/lapack/kernel/source/zunm2l.f:(.text+0x6f):
YL> undefined reference to `_MKL_SERV_lsame'

well you are obviously linking the LAPACK part of MKL
but not the blas/core part of MKL.

[...]

YL> <stdin>:(.text+0x1f): undefined reference to
YL> `__syscall_error'
YL> /usr/lib/libpthread.a(ptw-close.o):<stdin>:(.text+0x4a):
YL> more undefined references to `__syscall_error' follow
YL> make: *** [cpmd.x] ´íÎó 1

seems like you have an inconsistent versions of the c-library
installed as well. in case you have intel 7.1 you'll probably
need to update to a newer version.

YL> FFLAGS = -pc64 -unroll -w90 -w95 -c -r8 -tpp7 -cm
YL> -tune pn4 -arch pn4
YL> LFLAGS = /opt/intel/mkl721/lib/32/libmkl_lapack.a \
YL>          /opt/intel/mkl721/lib/32/libatlas_x86_64.a \
YL>          /opt/intel/mkl721/lib/32/libatlas_p4.a \
YL>          -i-static -static-libcxa -Bstatic -lsvml \
YL>          -Vaxlib -lguide -Xlinker  -lpthread

o dear!
(sigh) please clean up your installation of MKL.
you cannot mix-and-match totally different libraries
like MKL and atlas and expect that to work. the two 
atlas binaries have no place in the mkl directory and
furthermore the x86_64 version is totally misplaced
in the 32-bit directory. also you are using a cruel 
patchwork of flags that are needed/supported for different 
compilers (-i-static is only supported with intel fortran 9.0 
or recent updates to 8.1 from premier support, -static-libcxa 
is for older compilers, -Bstatic is a PGI compiler flag, also 
-lsvml and -Xlinker make little sense there.

YL> #        $(QMMM_LIBS)
YL> FFLAGS_GROMOS=
YL> IRAT=2
YL> CFLAGS = -c -O2 -Wall
YL> CPP = /lib/cpp -P -C -traditional
YL> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT
YL> -DLINUX_IFC \
YL>               -DADD_BLAS_ONE_UNDERSCORE

this define does not exist in CPMD and thus totally pointless.
                   
YL> 
YL> CC = gcc -O2 -Wall
YL> FC = ifc -c -O3 -tp p6 -aixM
YL> LD = ifc -O3 -tp p6 -axiM

these flags again inconsistent with the compiler flags from above
where you want to optimize for a pentium-iv architecture.
it would be helpful, if you'd state what kind of machine you are
using and what version of linux exactly you have installed.

please study the documentation of both mkl and the intel compiler
carefully on how to use them properly and then modify your
makefile accordingly. just putting compilerflags somewhere 
randomly only increases the chance for a miscompile.

YL> AR =
YL> #----------------------------------------------------------------------------
YL> CFGDEST = .
YL> CFGMACH = PC-IFC
YL> #
YL> #  LIST OF FILES
YL> #
YL> OBJECTS = $(OBJ_AL) $(OBJ_WF) $(OBJ_GM) $(OBJ_MD)
YL> $(OBJ_KS) \
YL> ......
YL> 
YL> may be anybody know where is wrong
YL> any info is acknowledged
YL> 
YL> best regards
YL> Yongping ZENG

one more suggestion: it would be less confusing, if you'd 
use an email account that carries the same name, that you 
are signing your mails with....

best regards,
	axel kohlmeyer.


YL> 		
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-- 

=======================================================================
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.