[Wien] How to do Site Configuration In Ubuntu 12.04
Mathrubutham Rajagopalan
mraja1948 at gmail.com
Fri Apr 5 10:04:02 CEST 2013
You missed - sign
It should be -lmkl_lapack95
On Fri, Apr 5, 2013 at 3:56 AM, vishal jain <vjain045 at gmail.com> wrote:
> Dear Sir
>
> Thank you sir as you suggest i have done now i'm getting
>
>
> nrl at nrl-Vostro-220s-Series:~$ cd WIEN2k
> nrl at nrl-Vostro-220s-Series:~/WIEN2k$ ./siteconfig_lapw
>
>
> *********************************************************
> * W I E N *
> * site configuration *
> *********************************************************
>
> Last configuration: Fri Apr 5 13:09:11 IST 2013
>
> Wien Version: WIEN2k_12.1 (Release 22/7/2012)
> System: linuxifc
>
>
> S specify a system
> C specify compiler
> O specify compiler options, BLAS and LAPACK
> P configure Parallel execution
> D Dimension Parameters
> R Compile/Recompile
> U Update a package
> L Perl path (if not in /usr/bin/perl)
> Q Quit
>
> Selection: O
>
> ******************************
> * Specify compiler options *
> ******************************
>
> PLEASE NOTE: Best performance can be obtained with processor specific
> options.
> Very important for speed-up is a optimized BLAS (like mkl, essl, ..),
> or at least the GOTO- or ATLAS-BLAS instead of the simple "-lblas_lapw"
>
> For more info see http://www.wien2k.at/reg_user/faq
> searching ....
> You have the following mkl libraries in
> /home/nrl/intel/composer_xe_2013.3.163/mkl :
> /home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_gf.so
> /home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_blas95.a
> /home/nrl/intel/composer_xe_2013.3.163/mkl/lib/ia32/libmkl_vml_p4p.so
> .
> .
>
> .
>
> http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/
>
> Recommended options for system linuxifc are:
> Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback
> Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
> -pthread
> Preprocessor flags: '-DParallel'
> R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
> -lmkl_intel_thread -lmkl_core -openmp -lpthread
>
> Current settings:
> O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback
> L Linker Flags: $(FOPT) -L/opt/intel/composerxe/mkl/lib/ia32
> -pthread
> P Preprocessor flags '-DParallel'
> R R_LIB (LAPACK+BLAS): lmkl_lapack95 -lmkl_intel -lmkl_intel_thread
> -lmkl_core -openmp -lpthread
>
>
> S Save and Quit
> Q Quit abandon changes
>
> To change an item select option.
>
> Selection:
> --------------------
>
> After i select R (compile all) than getting these errors
>
>
> /lib/ia32 -pthread lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core
> -openmp -lpthread
> ifort: error #10236: File not found: 'lmkl_lapack95'
> make[1]: *** [filtvec] Error 1
> make[1]: Leaving directory `/home/nrl/WIEN2k/SRC_filtvec'
>
> make: *** [real] Error 2
>
>
>
>
> On Fri, Apr 5, 2013 at 11:15 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at
> > wrote:
>
>> You say: "I have installed ifort + mkl"
>>
>> Where did you install it ??? (in which directory) ???
>> It seems, siteconfig cannot find it in the default /opt/intel/.... path
>>
>> Once you know, where it is, change into the installation directory and
>> look
>> for the configuration script compilervars.sh. Find out the complete
>> pathname
>> and put a line as suggested previously into ~/.bashrc
>>
>> source "your-path"/compilervars.sh intel64
>>
>> then logout/login again and check:
>>
>> which ifort
>> echo $MKLROOT
>>
>>
>>
>>
>>
>> Am 05.04.2013 06:47, schrieb vishal jain:
>>
>>> I do as you mention but observed same error
>>>
>>> SRC_sumhfpara/compile.msg:**make: *** [complex] Error 2
>>> SRC_sumpara/compile.msg:make: *** [errclr.o] Error 127
>>> SRC_supercell/compile.msg:**make: *** [supercell.o] Error 127
>>> SRC_symmetry/compile.msg:make: *** [symmetry.o] Error 127
>>> SRC_symmetso/compile.msg:make: *** [symmetso.o] Error 127
>>> SRC_telnes3/compile.msg:make: *** [modules.o] Error 127
>>> SRC_tetra/compile.msg:make: *** [reallocate.o] Error 127
>>> SRC_trig/compile.msg:make: *** [rhomb_in5.o] Error 127
>>> SRC_txspec/compile.msg:make: *** [reallocate.o] Error 127
>>> SRC_vecpratt/compile.msg:make[**1]: *** [vecpratt.o] Error 127
>>> SRC_vecpratt/compile.msg:make: *** [real] Error 2
>>> SRC_vecpratt/compile.msg:make[**1]: *** [vecpratt.o] Error 127
>>> SRC_vecpratt/compile.msg:make: *** [complex] Error 2
>>> SRC_structeditor/SRC_**ncmsymmetry/compile.msg:make: *** [module.o]
>>> Error 127
>>> SRC_structeditor/SRC_**readwrite/compile.msg:make: *** [module.o] Error
>>> 127
>>> SRC_structeditor/SRC_**struct2mol/compile.msg:make: *** [reallocate.o]
>>> Error 127
>>> SRC_structeditor/SRC_**structgen/compile.msg:make: *** [module.o] Error
>>> 127
>>>
>>>
>>>
>>> in P configure Parallel execution i choose
>>>
>>> ************************************
>>> * Configure parallel execution *
>>> ************************************
>>>
>>> These options are stored in parallel_options of WIENROOT
>>> You can change them later also manually.
>>>
>>> Do you use ONLY a shared memory parallel architecture (ONE single
>>> multi-core
>>> node) ?
>>>
>>>
>>> On shared memory system it is normally better to start jobs in the
>>> background rather than using remote commands. If you select a shared
>>> memory
>>> system WIEN will by default not use remote shell commands
>>> (USE_REMOTE and MPI_REMOTE = 0 in parallel_options)
>>> and set the default granularity to 1.
>>>
>>> You still can override this default granularity in your .machines
>>> file.
>>>
>>> You may also set a specific TASKSET command to bind your executables
>>> to a specific core on multicore machines.
>>> Shared Memory Architecture? (y/n):y
>>> Do you know/need a command to bind your jobs to specific nodes ?
>>> (like taskset -c). Enter N / your_specific_command: n
>>> On most mpi-2 versions, it is better to start an mpijob on the
>>> original machine
>>> and not via ssh on a remote system. If you are using mpi2 set
>>> MPI_REMOTE to 0 Set MPI_REMOTE to 0 / 1: 0
>>>
>>> **********************************************************
>>> Do you have MPI and Scalapack installed and intend to run
>>> finegrained parallel? (This is usefull only for BIG cases
>>> (50 atoms and more / unit cell) and you need to know details
>>> about your installed mpi and fftw )
>>> (y/n) n
>>>
>>>
>>>
>>>
>>>
>>>
>>> On Fri, Apr 5, 2013 at 9:42 AM, Gavin Abo <gsabo at crimson.ua.edu <mailto:
>>> gsabo at crimson.ua.edu>> wrote:
>>>
>>> Try changing the Linker and R_LIB lines to:
>>>
>>> Linker Flags:$(FOPT) -L/opt/intel/composerxe/mkl/**lib/ia32 -pthread
>>> R_LIB (LAPACK+BLAS):-lmkl_lapack95 -lmkl_intel -lmkl_intel_thread
>>> -lmkl_core -openmp -lpthread
>>>
>>>
>>> On 4/4/2013 9:52 PM, vishal jain wrote:
>>>
>>>> Dear Sir
>>>>
>>>> I found error on compiling (R=Compile and Recompile)
>>>> .
>>>>
>>>> SRC_structeditor/SRC_**ncmsymmetry/compile.msg:make: ***
>>>> [module.o] Error 127
>>>> SRC_structeditor/SRC_**readwrite/compile.msg:make: *** [module.o]
>>>> Error 127
>>>> SRC_structeditor/SRC_**struct2mol/compile.msg:make: ***
>>>> [reallocate.o] Error 127
>>>> SRC_structeditor/SRC_**structgen/compile.msg:make: *** [module.o]
>>>> Error 127
>>>>
>>>>
>>>> In site configration i choose following comands
>>>> S specify a system I choose I(ifort + MKL because i have installed
>>>> l_mkl_11.0.2.146 and l_fcompxe_2013.3.163)
>>>> )
>>>> C i choose ifort + cc
>>>> O shown below how to define path
>>>>
>>>>
>>>> ***********************************************************
>>>> * W I E N *
>>>> * site configuration *
>>>> ***********************************************************
>>>>
>>>> Last configuration: Fri Apr 5 09:14:26 IST 2013
>>>> Wien Version: WIEN2k_12.1 (Release 22/7/2012)
>>>> System: linuxifc
>>>>
>>>>
>>>> S specify a system
>>>> C specify compiler
>>>> O specify compiler options, BLAS and LAPACK
>>>> P configure Parallel execution
>>>> D Dimension Parameters
>>>> R Compile/Recompile
>>>> U Update a package
>>>> L Perl path (if not in /usr/bin/perl)
>>>> Q Quit
>>>>
>>>> Selection: O
>>>>
>>>> ******************************
>>>> * Specify compiler options *
>>>> ******************************
>>>>
>>>> PLEASE NOTE: Best performance can be obtained with processor
>>>> specific options.
>>>> Very important for speed-up is a optimized BLAS (like mkl, essl,
>>>> ..),
>>>> or at least the GOTO- or ATLAS-BLAS instead of the simple
>>>> "-lblas_lapw"
>>>>
>>>> For more info see http://www.wien2k.at/reg_user/**faq<http://www.wien2k.at/reg_user/faq>
>>>> searching ....
>>>> I could not find the mkl-library because MKLROOT is not defined.
>>>> Please check whether mkl is installed at all and where
>>>> (mkl is included in new ifort versions, see www.intel.com <
>>>> http://www.intel.com> )
>>>>
>>>> Without mkl you should install the GOTO-blas or you must use the
>>>> blas_lapw
>>>> library (performance loss)
>>>> Hit Enter to continue
>>>> Since intel changes the name of the mkl-libraries from version to
>>>> version,
>>>> you may find the linking options for the most recent ifort version
>>>> at
>>>> http://software.intel.com/en-**us/articles/intel-mkl-link-**
>>>> line-advisor/<http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/>
>>>>
>>>> Recommended options for system linuxifc are:
>>>> Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip
>>>> -DINTEL_VML -traceback
>>>> Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_
>>>> **ARCH) -pthread
>>>> Preprocessor flags: '-DParallel'
>>>> R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
>>>> -lmkl_intel_thread -lmkl_core -openmp -lpthread
>>>>
>>>> Current settings:
>>>> O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip
>>>> -DINTEL_VML -traceback
>>>> L Linker Flags: $(FOPT) -pthread -static
>>>> P Preprocessor flags '-DParallel'
>>>> R R_LIB (LAPACK+BLAS): -lmkl_lapack95_ia32 -lmkl_intel_ia32
>>>> -lmkl_intel_thread -lmkl_core -openmp -lpthread
>>>>
>>>> S Save and Quit
>>>> Q Quit abandon changes
>>>>
>>>> To change an item select option.
>>>>
>>>> Selection:
>>>>
>>>>
>>>
>>> ______________________________**_________________
>>> Wien mailing list
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>>> Wien at zeus.theochem.**tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>>
>>>
>>>
>>>
>>>
>>> ______________________________**_________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>>
>>>
>> --
>> ------------------------------**-----------
>> Peter Blaha
>> Inst. Materials Chemistry, TU Vienna
>> Getreidemarkt 9, A-1060 Vienna, Austria
>> Tel: +43-1-5880115671
>> Fax: +43-1-5880115698
>> email: pblaha at theochem.tuwien.ac.at
>> ------------------------------**-----------
>>
>> ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>
>
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>
>
--
*
Dr M.Rajagopalan
Emeritus Scientist (CSIR)
Crystal Growth Center 20 6th Main Road
Anna University Chromepet
Chennai 600 025 Chennai 600 044
Phone # 22213023 (R)
22359208 (O)
Mobile 9445125709
*
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