[Wien] How to do Site Configuration In Ubuntu 12.04
vishal jain
vjain045 at gmail.com
Fri Apr 5 09:56:50 CEST 2013
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
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at><mailto:
>> 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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