[Wien] How to do Site Configuration In Ubuntu 12.04
vishal jain
vjain045 at gmail.com
Fri Apr 5 10:29:23 CEST 2013
Dear Sir,
I will change the sign -lmkl_lapack95 but these 2 errors still remain
SRC_lapw2/compile.msg:/tmp/ifortr19fzA.i(2383): catastrophic error: Too
many errors, exiting
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:modules_tmp_.F(47): error #5102: Cannot open include
file 'mpif.h'
SRC_lapw2/compile.msg:modules_tmp_.F(75): error #5102: Cannot open include
file 'mpif.h'
SRC_lapw2/compile.msg:modules_tmp_.F(91): error #5102: Cannot open include
file 'mpif.h'
SRC_lapw2/compile.msg:modules_tmp_.F(49): error #6404: This name does not
have a type, and must have an explicit type. [MPI_STATUS_SIZE]
SRC_lapw2/compile.msg:modules_tmp_.F(49): error #6385: The highest data
type rank permitted is INTEGER(KIND=8). [MPI_STATUS_SIZE]
SRC_lapw2/compile.msg:modules_tmp_.F(51): error #6404: This name does not
have a type, and must have an explicit type. [MPI_SUCCESS]
SRC_lapw2/compile.msg:modules_tmp_.F(55): error #6404: This name does not
have a type, and must have an explicit type. [MPI_COMM_WORLD]
SRC_lapw2/compile.msg:./fftw3.f03(1240): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1241): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1249): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1250): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1259): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1260): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1270): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1271): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1282): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1286): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1301): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1302): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1314): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE]
SRC_lapw2/compile.msg:./fftw3.f03(1315): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE]
SRC_lapw2/compile.msg:./fftw3.f03(1316): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE]
SRC_lapw2/compile.msg:./fftw3.f03(1317): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE]
SRC_lapw2/compile.msg:./fftw3.f03(1328): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1329): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:./fftw3.f03(1341): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE]
SRC_lapw2/compile.msg:./fftw3.f03(1342): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE]
SRC_lapw2/compile.msg:./fftw3.f03(1343): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE]
SRC_lapw2/compile.msg:./fftw3.f03(1344): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE]
SRC_lapw2/compile.msg:./fftw3.f03(1351): error #6684: This is an incorrect
value for a kind type parameter in this context. [C_LONG_DOUBLE_COMPLEX]
SRC_lapw2/compile.msg:/tmp/ifortqTRkWJ.i(2383): catastrophic error: Too
many errors, exiting
SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2
On Fri, Apr 5, 2013 at 1:34 PM, Mathrubutham Rajagopalan <
mraja1948 at gmail.com> wrote:
> 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
>>>> 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>
>>>
>>
>>
>> _______________________________________________
>> Wien mailing list
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
> --
> *
> 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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