[Wien] Error while using Hybrid functional
Dear Wien2k Users, I am running Wien2k calculation for semiconductor compound Cu2ZnSiS4. Using mbj potential, the band gap was very low as compared to the expt. value. So I have decided to use hybrid functional. I have used the following steps: 1. run: runsp_lapw -p (scf completed without any error) with PBE-sol functional 2. made case.ineece file as follows: -9.03 1 1 2 2 1 2 3 1 2 HYBR 0.25 3. run: runsp_lapw -eece -p at the end of first cycle following error was occur ORB END ORB END set: no match No error file was generated. I am enclosing herewith the structure file also. Kindly suggest me, how to remove this error. With kind regards, -- Alpa Dashora CZSS.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Error in WIEN2k_12.1 Installation
Dear Sir I want to know how can define MKLROOT and Which one system i have to choose (i choose ILinux (Intel ifort 12.0 compiler + mkl ) ) I install MKL Librery anf ifort compiler (l_mkl_11.0.2.146 and l_fcompxe_2013.3.163) Getting the following error ** * 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 ) Without mkl you should install the GOTO-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Error in WIEN2k_12.1 Installation
I want to know how can define MKLROOT * *Usually, MKLROOT is set by adding the following line at the end of the .bashrc file: * *source /opt/intel/composerxe/bin/compilervars.sh intel64 This is for a 64 bit operating system. For 32 bit, intel64 is changed to ia32. If this doesn't work, most likely you have to consult you operting system manual on how to set environmental variables for your system. * *Which one system i have to choose (i choose ILinux (Intel ifort 12.0 compiler + mkl ) ) I install MKL Librery anf ifort compiler (l_mkl_11.0.2.146 and l_fcompxe_2013.3.163) Your choice 'I' is correct for ifort 13.x. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] How to do Site Configuration In Ubuntu 12.04
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 ) 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: ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] How to do Site Configuration In Ubuntu 12.04
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: ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] How to do Site Configuration In Ubuntu 12.04
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 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 ) Without mkl you should install the GOTO-blas or you must use the blas_lapw library (performance loss) Hit Enter to continue Since
Re: [Wien] How to do Site Configuration In Ubuntu 12.04
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 *
