[Wien] Compilling error - for latest Ubuntu, Ifort/MKL

[Dr Qi Wen YAO]

Dear Professor Blaha and everyone,

I hope this does not waste too much of your time but I need helps for compiling my latest WIEN2K (which I bought a month back for my group in NIMS, Japan).

I am new to WIEN2K.

These are the packages I have installed prior to the WIEN2K installation:
     Intel(R) Fortran Compiler XE 12.0 Update 1 for Linux*
	     Intel(R) Debugger 12.0 Update 1 for Linux*
             Intel(R) Math Kernel Library 10.3 Update 1 for Linux* OS

A few minutes after the siteconfig_lapw run, I always have errors at the end of the compiling the WIEN2K (the same for two machines I tested on - one is a 64 bit Dell Precision running 64bit Ubuntu 11.04: two cores Xeon cpu with 4GB RAM, a dedicated machine for WIEN2K, the other machine is a more than 5 years old IBM laptop, 32 bit, 1G RAM, P4, running 32bit Ubuntu 11.04 - the error messages are the same for both machines as far as I can tell).


SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
SRC_aim/compile.msg:make: *** [complex] Error 2
SRC_dipan/compile.msg:make: *** [dipan] Error 1
SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
SRC_filtvec/compile.msg:make: *** [real] Error 2
... the list goes on, for about 35 lines or so.
But all resorted to the same error by looking into different files of compile.msg - it concluded to:

ld: cannot find -lmkl_lapack

I did this:
-----------------
# find / -name lapack
/home/wen/ABINIT/abinit-6.4.2/prereqs/linalg/lapack
/opt/intel/composerxe-2011.1.107/mkl/examples/lapack
/usr/lib/lapack
--------------------

In my .bashrc file, I have added all these (might be a bit more than I needed)
------------------------------------
source /opt/intel/composerxe-2011.1.107/bin/compilervars.sh intel64

PATH=$PATH:/opt/intel/composerxe-2011.1.107/bin/ 
PATH=$PATH:/opt/intel/composerxe-2011.1.107/lib/
PATH=$PATH:/usr/lib/lapack/
PATH=$PATH:/usr/lib64/lapack/
PATH=$PATH:/opt/intel/composerxe-2011.1.107/mkl/

export PATH

LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/mkl/lib/intel64/
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/mkl/lib/ia32/

export LD_LIBRARY_PATH
----------------------------------

I also did this: # find / -name mklvarsem64t  -> no result found, the file mklvarsem64t.sh/mklvarsem64t.csh is no where found, in both systems.

I have got ifort 12.0.0 20101116 installed successfully without error
-----------------------
#  ifort --version
ifort (IFORT) 12.0.0 20101116
Copyright (C) 1985-2010 Intel Corporation.  All rights reserved.
--------------------

MKL was inclusive in the ifort install for this version:
---------------------
# find / -name mkl
/opt/intel/composerxe-2011/mkl
/opt/intel/mkl
/opt/intel/composerxe-2011.1.107/mkl
/opt/intel/composerxe-2011.1.107/Documentation/en_US/mkl
------------------------------
Everything else that is needed for the compiler seems to be in place:
build-essential, gcc, g++, rpm. ia32-libs (installed from Synaptic), libstdc++5 (both amd64 and i386 as instructed in the compiler installation guild)

The Intel(R) Composer XE 2011 Update 1 for Linux* was installed, which includes: Intel(R) Math Kernel Library 10.3 Update 1 for Linux*

It appears to me the mkl is not visible by the compiler, and I don not know why the file mklvarsem64t(I suppose this file is not optional) is not in the system.

There are also some warning message about :no executable found in SRC_aim ... etc (about 14 of them related to 14 different directories in the form of SRC_name).

What can I do from here? 
Thank you in advance for your time.

Kind regards,
Qiwen

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Dr QiWen YAO

Crystal Science and Technology Group,

Exploratory Materials Research Laboratory for ICT,

National Institute for Materials Science

1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan

Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501

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