[Wien] How to do Site Configuration In Ubuntu 12.04
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Apr 5 07:45:32 CEST 2013
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
>> 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/
>>
>> 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:
>>
>
>
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--
-----------------------------------------
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
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