[Wien] problems in generating case.int file for DOS
Dear Wien users, I performed one calculations with 40 individual atoms in a unit cell. The scf converges smoothly in parallel mode. After saving the calculations, when I intend to generate the DOS cases by invoking x lapw2 -qtl -up -p and x lapw2 -qtl -dn -p, I got the following running LAPW2 in parallel mode calculating QTL's from parallel vectors 0.224u 0.576s 0:01.74 45.4% 0+0k 0+0io 24pf+0w running LAPW2 in parallel mode calculating QTL's from parallel vectors 0.252u 0.520s 0:00.85 90.5% 0+0k 0+0io 0pf+0w Now when I intend to generate case.int by invoking the configure command, I did not find all the 40 atoms as it should be. The following information are only shown: You can specify: total(for plotting 'Total DOS') N(to select atom N) tot,s,p,d,... (to select a set of PDOS for previously selected atom N) For one of my case with 16 individual and 68 total atoms in a unit cell, I can successfully get the DOS and band structure plot. But in the present calculation, I could not do so. Can anybody explain what the reason can be? How can I configure for DOS calculation. Any help will be greatly appreciated Thanks in advance Madhav -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120925/7386f2b8/attachment.htm
[Wien] parallel installation problem in LAPW0
Thanks for your reply. I tried grep -e fftw_alloc_complex * and I got Binary file libfftw3.a matches I also checked the OPTIONS and -lfftw3 is in RP_LIBS. I got the same error message after compilation. Could you please help me to figure out what is the problem now? Regards Reza On Mon, Sep 24, 2012 at 11:35 PM, Gavin Abo gsabo at crimson.ua.edu wrote: cd /PATH-TO-FFTW3/lib/ grep -e fftw_alloc_complex * Binary file libfftw3.a matches This indicates that 'fftw_alloc_complex'' is part of the libfftw3.a library (i.e., -lfftw3). Is -lfftw3 in RP_LIBS line, maybe you accidentally removed it? On 9/24/2012 7:47 AM, Reza Mahani wrote: Thanks for your reply. I installed Wien2k 12.1 which has fftw3 support, all previous errors are gone now, but instead I have just one following error in LAPW0: fft_modules.o: In function `fftw_parallel_mp_prepare_**parallel_ffts_': fft_modules.F:(.text+0xcf): undefined reference to `fftw_alloc_complex' I should mention that there is no error in LAPW1 and 2 and I also tried -DFFTW3 switch which is written in the mailing list but it didn't help. Could you please tell me how to fix that? Regards Reza __**_ 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/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120925/9f1077ce/attachment.htm
[Wien] restart
Dear all, What does restart in the case.dayfile mean as is shown in the following: :ENERGY convergence: 1 0.1 .00185000 :CHARGE convergence: 1 0.1 -.052 restart stop Best wishes! Mingcui Tongji university,China -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120925/2ac880f1/attachment.htm
[Wien] restart
There is an option described in the UG for run_lapw: -r NUMBER - restart after NUMBER (99) iterations (rm *.broyd*) This option is used to remove the broyd files every n cycle, where n is given by the NUMBER. The restart means that the broyd files were removed as you reached the specified NUMBER. If you didn't specify the NUMBER with the '-r' option, the NUMBER is set to 99 by default. However, if your using MSR, the default is 999. On 9/25/2012 5:29 AM, ding wrote: Dear all, What does restart in the case.dayfile mean as is shown in the following: :ENERGY convergence: 1 0.1 .00185000 :CHARGE convergence: 1 0.1 -.052 restart stop Best wishes! Mingcui Tongji university,China ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120925/e356f4a0/attachment.htm
[Wien] wien2k serial installation
dear users, please help me in the serial installation of the software by telling me that where i am wrong. as compilation shows undefined references to all libraries. please help me. Thanks in advance ajay BASHRC CONSISTS OF source /opt/intel/composer_xe_2013.0.079/bin/ifortvars.sh ia32 source /opt/intel/composer_xe_2013.0.079/mkl/bin/ia32/mklvars_ia32.sh alias ifort='/opt/intel/composer_xe_2013.0.079/bin/ia32/ifort' alias mklvars_ia32.sh='/opt/intel/composer_xe_2013.0.079/mkl/bin/ia32/mklvars_ia32.sh' ** * Specify compiler options * ** PLEASE NOTE: Best performance can be obtained with processor specific options. Very important for speed-up is a vendor 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 /opt/intel/composer_xe_2013.0.079/mkl : /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_core.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_blacs_openmpi.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_scalapack_core.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_rt.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_avx.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_p4m.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_intel.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_blacs_intelmpi.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_gnu_thread.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_blacs_intelmpi.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_avx2.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_intel_thread.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_core.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_intel_thread.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_avx.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_p4p.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_intel.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_gf.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_scalapack_core.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_sequential.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_sequential.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_cmpt.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_ia.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_p4m3.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_p4.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_cdft_core.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_pgi_thread.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_p4m2.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_blacs.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_p4m3.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_gnu_thread.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_p4p.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_cdft_core.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_avx2.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_lapack95.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_pgi_thread.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_gf.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_blas95.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_p4m.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_p4.so On the next screen you must choose suitable mkl and lapack libraries 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/$(MKL_TARGET_ARCH) -pthread Preprocessor flags: '-DParallel' R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread Current settings: O Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/composer_xe_2013.0.079/mkl/lib/ia32 -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): $(FOPT) -L/opt/intel/composer_xe_2013.0.079/mkl/lib/ia32 -lmkl_core -lmkl_blacs_openmpi -lmkl_lapack95 -lpthread -lmkl_intel S Save and Quit Q Quit abandon changes To change an item select option. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120925/b8cc8c30
[Wien] wien2k serial installation
/libmkl_cdft_core.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_avx2.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_lapack95.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_pgi_thread.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_gf.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_blas95.a /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_p4m.so /opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_vml_p4.so On the next screen you must choose suitable mkl and lapack libraries Hit Enter to continue Since intel changes the name of the mkl-libraries from version to version, you may find the linking options for the most recent ifort version at http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/ Recommended options for system linuxifc are: Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback Linker Flags:$(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 -align -DINTEL_VML -traceback L Linker Flags:$(FOPT) -L/opt/intel/composer_xe_2013.0.079/mkl/lib/ia32 -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): $(FOPT) -L/opt/intel/composer_xe_2013.0.079/mkl/lib/ia32 -lmkl_core -lmkl_blacs_openmpi -lmkl_lapack95 -lpthread -lmkl_intel S Save and Quit Q Quit abandon changes To change an item select option. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120925/501dd2ab/attachment-0001.htm
[Wien] wien2k serial installation
The problem is with your library definitions. For sure you do not need -lmkl_blacs_openmpi There is the intel link-library advisor, which should tell you, which libraries to use. siteconfig has a link to this site. Am 25.09.2012 16:37, schrieb AJAY SINGH VERMA: Sir, when i used static option in the linker flag lib problem get solved,but kw some other problem like below occurs dsyev_gen.f:(.text+0x132): undefined reference to `mkl_serv_mkl_get_max_threads' dsyev_gen.f:(.text+0x19a): undefined reference to `mkl_lapack_dsytrd' dsyev_gen.f:(.text+0x441): undefined reference to `mkl_lapack_dsytrd' //opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_core.a(dsteqr.o): In function `mkl_lapack_dsteqr': dsteqr_gen.f:(.text+0x1e0): undefined reference to `mkl_serv_mkl_get_max_threads' dsteqr_gen.f:(.text+0xcf9): undefined reference to `mkl_lapack_dlasr3' dsteqr_gen.f:(.text+0x1242): undefined reference to `mkl_lapack_dlasr3' dsteqr_gen.f:(.text+0x19c0): undefined reference to `mkl_lapack_dlasr3' dsteqr_gen.f:(.text+0x1ba3): undefined reference to `mkl_lapack_dlasr3' dsteqr_gen.f:(.text+0x2281): undefined reference to `mkl_lapack_dlasr3' //opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_core.a(dsteqr.o):dsteqr_gen.f:(.text+0x2516): more undefined references to `mkl_lapack_dlasr3' follow //opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_core.a(dlarft.o): In function `mkl_lapack_dlarft': dlarft_gen.f:(.text+0x32f): undefined reference to `mkl_blas_dgemm' dlarft_gen.f:(.text+0x73f): undefined reference to `mkl_blas_dgemm' dlarft_gen.f:(.text+0xb2a): undefined reference to `mkl_blas_dtrmm' dlarft_gen.f:(.text+0xf53): undefined reference to `mkl_blas_dgemm' dlarft_gen.f:(.text+0x1363): undefined reference to `mkl_blas_dgemm' dlarft_gen.f:(.text+0x1766): undefined reference to `mkl_blas_dtrmm' //opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_core.a(dlarfb.o): In function `mkl_lapack_dlarfb': dlarfb_gen.f:(.text+0x22d): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x2a9): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x2ff): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x388): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x3e8): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x5b8): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x63c): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x694): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x719): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x771): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x955): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x9c4): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0xa1a): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0xa8e): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0xb06): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0xd06): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0xd78): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0xdd0): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0xe44): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0xebc): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x1108): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x1192): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x11f0): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x1285): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x12e5): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x14cd): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x1558): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x15b8): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x164f): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x16a7): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x18a9): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x191b): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x1979): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x19f8): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x1a7d): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x1c99): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x1d08): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x1d68): undefined reference to `mkl_blas_dtrmm' dlarfb_gen.f:(.text+0x1de7): undefined reference to `mkl_blas_dgemm' dlarfb_gen.f:(.text+0x1e6c): undefined reference to `mkl_blas_dtrmm' //opt/intel/composer_xe_2013.0.079/mkl/lib/ia32/libmkl_core.a(ilaenv_steqr.o): In function `mkl_lapack_ilaenv_steqr': ilaenv_steqr_gen.f:(.text+0x3a): undefined reference to `mkl_serv_mkl_get_max_threads'
