[Wien] Error in WIEN2k 11 installation

[Gavin Abo]

Did you use dynamic linking?  I'm not sure, but there might be some bugs 
in the dynamic mkl libraries in the latest composer xe (update 9).  You 
might try the below siteconfig settings for static linking and see if 
the error goes away.

I couldn't find the download for update 10 on intel's website, so I 
guess it hasn't been released yet even though the April release note 
seems to exist for it:

http://software.intel.com/en-us/articles/intel-fortran-composer-xe-2011-release-notes/

Link advisor

Select Intel product: Intel(R) Composer XE 2011
Select OS: Linux*
Select processor architecture: Intel(R)64
Select compiler: Intel(R) Fortran
Select dynamic or static linking: Static
Select interface layer: ILP64 (64-bit integer)
Select sequential or mult-threaded layer: Mult-threaded
Select OpenMP library: Intel(R) (libiomp5)
Select cluster library: All boxes unchecked
Select the Fortran 95 interfaces: Boxes checked for both BLAS95 LAPACK95

http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

Siteconfig based on this configuration

O   Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -DINTEL_VML 
-traceback -O1 -xHost
L   Linker Flags: -i8 -I$(MKLROOT)/include/intel64/ilp64  
-I$(MKLROOT)/include
P   Preprocessor flags  '-DParallel'
R   R_LIB (LAPACK+BLAS):  $(MKLROOT)/lib/intel64/libmkl_blas95_ilp64.a  
$(MKLROOT)/lib/intel64/libmkl_lapack95_ilp64.a  -Wl,--start-group  
$(MKLROOT)/lib/intel64/libmkl_intel_ilp64.a 
$(MKLROOT)/lib/intel64/libmkl_intel_thread.a 
$(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -openmp -lpthread -lm

Note: You might try bumping up the optimization from -O1 to -O3 if the 
above settings work.

On 4/27/2012 11:55 AM, Jameson Maibam wrote:
> Dear
> *
> *
> WIEN2k sevelopers and users
> I have a problem in installing the latest wien2k in UBUNTU 11.10 64 
> bit OS. My computer specification is dell inspiron laptop having intel 
> centrino duo processor, 3 GB RAM and clock speed 2GHz. I have 
> successfully installed the composer xe 2011 and edit my bash as 
> follows as per instructions by the intel software forum:
> $ source /opt/intel/bin/compilervars.sh intel64
> *$ export MKL_TARGET_ARCH MKL_LP64_ILP64 MKL_VERBOSE MKL_MOD*
> **//
> *
> Since intel changes the name of the mkl-libraries from version to version,
> so I have found the linking options for the most recent ifort version from
> http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ as
> Compiler options: -i8 -I$(MKLROOT)/include/intel64/ilp64 
> -I$(MKLROOT)/include
> The compiler options have changed and I got the following message.
> changing Makefile in SRC_lib/blas_lapw
> changing Makefile in SRC_lib/lapack_lapw
> No Makefile.orig in SRC_structeditor/SRC_lib, leaving directory.
> changing Makefile in SRC_structeditor/SRC_ncmsymmetry
> changing Makefile in SRC_structeditor/SRC_readwrite
> changing Makefile in SRC_structeditor/SRC_struct2mol
> changing Makefile in SRC_structeditor/SRC_structgen
> changing Makefile in SRC_2Doptimize
> changing Makefile in SRC_afminput
> changing Makefile in SRC_aim
> changing Makefile in SRC_arrows
> changing Makefile in SRC_balsac-utils
> changing Makefile in SRC_broadening
> changing Makefile in SRC_cif2struct
> changing Makefile in SRC_clmaddsub
> changing Makefile in SRC_clmcopy
> changing Makefile in SRC_dipan
> changing Makefile in SRC_dstart
> changing Makefile in SRC_elast
> changing Makefile in SRC_eosfit
> changing Makefile in SRC_eosfit6
> changing Makefile in SRC_filtvec
> changing Makefile in SRC_fsgen
> changing Makefile in SRC_initxspec
> changing Makefile in SRC_irrep
> changing Makefile in SRC_joint
> changing Makefile in SRC_kgen
> changing Makefile in SRC_kram
> changing Makefile in SRC_lapw0
> changing Makefile in SRC_lapw1
> changing Makefile in SRC_lapw2
> changing Makefile in SRC_lapw3
> changing Makefile in SRC_lapw5
> changing Makefile in SRC_lapw7
> changing Makefile in SRC_lapwdm
> changing Makefile in SRC_lapwso
> changing Makefile in SRC_lcore
> No Makefile.orig in SRC_lib, leaving directory.
> changing Makefile in SRC_lorentz
> changing Makefile in SRC_lstart
> changing Makefile in SRC_mini
> changing Makefile in SRC_mixer
> changing Makefile in SRC_nn
> changing Makefile in SRC_optic
> changing Makefile in SRC_optimize
> changing Makefile in SRC_orb
> changing Makefile in SRC_pairhess
> changing Makefile in SRC_phonon
> changing Makefile in SRC_qtl
> changing Makefile in SRC_reformat
> changing Makefile in SRC_sgroup
> changing Makefile in SRC_spacegroup
> changing Makefile in SRC_spaghetti
> No Makefile.orig in SRC_structeditor, leaving directory.
> changing Makefile in SRC_sumpara
> changing Makefile in SRC_supercell
> changing Makefile in SRC_symmetry
> changing Makefile in SRC_symmetso
> changing Makefile in SRC_telnes3
> No Makefile.orig in SRC_templates, leaving directory.
> changing Makefile in SRC_tetra
> changing Makefile in SRC_trig
> changing Makefile in SRC_txspec
> No Makefile.orig in SRC_usersguide_html, leaving directory.
> changing Makefile in SRC_vecpratt
> No Makefile.orig in SRC_w2web, leaving directory.
> There were no error shown during the compilation,
> But when I tried to run TiC I got the following error message
> on james-pc with PID 2770
> using WIEN2k_11.1 (Release 14/6/2011) in /home/james/WIEN2k
> start (Fri Apr 27 22:09:03 IST 2012) with lapw0 (40/99 to go)
> cycle 1 (Fri Apr 27 22:09:03 IST 2012) (40/99 to go)
> > lapw0 (22:09:03) 3.816u 0.080s 0:04.42 88.0% 0+0k 18776+424io 49pf+0w
> > lapw1 (22:09:07) Bus error
> 0.360u 0.016s 0:00.49 75.5% 0+0k 4592+256io 16pf+0w
> error: command /home/james/WIEN2k/lapw1 lapw1.def failed
> > stop error
> What might be the cause of this error.
> Please help
> Jameson Maibam
> Assam University, Silchar
> *
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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