Dear Sir Thank you sir as you suggest i have done now i'm getting
nrl@nrl-Vostro-220s-Series:~$ cd WIEN2k nrl@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 <pbl...@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 <gs...@crimson.ua.edu <mailto: >> gs...@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 >> w...@zeus.theochem.tuwien.ac.**at >> <Wien@zeus.theochem.tuwien.ac.at><mailto: >> Wien@zeus.theochem.**tuwien.ac.at <Wien@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 >> w...@zeus.theochem.tuwien.ac.**at <Wien@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: pbl...@theochem.tuwien.ac.at > ------------------------------**----------- > > ______________________________**_________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at <Wien@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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