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

[Dr Qi Wen YAO]

Hi Everyone,

Problem solved - it is just the issue for the latest version of the Ifort 12 - ifort12 is apparently not working well with the latest WIEN2K 10.1 in Ubuntu 11.04 (both 32bit or 64bit) - well, at least not for me.

So with David Guzmanś kind suggestion I tried the Ifort 11.1, and I was able to compile the WIEN2K without any error, for the first time (after struggling with it for a few weeks). Thanks you David for your kind help again.

Hope that this would be helpful for new-comers - stay away from the ifort 12 if you are using Ubuntu 11.

kind regards,
Wen


------Original Message------
From:"Dr Qi Wen YAO"<YAO.Qiwen at nims.go.jp>
To:"A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>
Cc:
Subject:[Wien] Compilling error - for latest Ubuntu, Ifort/MKL
Date:01/07/2011 01:00:41 PM(+0900)
>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
>
>**********************************************************
>
>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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>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

**********************************************************

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

**********************************************************