On Tue, Feb 14, 2012 at 11:11 AM, Federico Vadell <federico at clustering.com.ar> wrote: > ?Im sorry, i was wrong. The mkl liraries were found, but it did not seem to > find the LAPACK and FFTW libs. However I carried on with the compilation, > ended without error, the only thing i noticed was the following line in the > output of the configure script: > > checking for library containing dspev... none required
yes, because MKL contains *both* BLAS and LAPACK in one command line. no reason to repeat it, right? > I believe dspev is a lapack function, but since it said it was not required > I moved on to the examples. > I tried example01 in /path/to/espresso/examples/example01 > The out put was > ?[root at cuda_1 example01]# ./run_example arrrrggggghhhh!!!! you are compiling and running a user level application as root??? that is baaaaadd! nobody should do anything as root unless there is no other way. far too easy to mess up a machine and destroy lot of hard work. > /opt/espresso-PRACE/examples/example01 : starting > > This example shows how to use pw.x to calculate the total energy and > the band structure of four simple systems: Si, Al, Cu, Ni. > > ?executables directory: /opt/espresso-PRACE/bin > ?pseudo directory: /opt/espresso-PRACE/pseudo > ?temporary directory: /root/tmp > ?checking that needed directories and files exist... done > > ?running pw.x as: /opt/espresso-PRACE/bin/pw.x > ?running bands.x as: /opt/espresso-PRACE/bin/bands.x > > ?cleaning /root/tmp... done > ?running the scf calculation for Si...2 > Error condition encountered during test: exit status = 2 > Aborting > > I checked the .out file of the example and found this error: > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > ?from cdiaghg : error # 21 > ?diagonalization (ZHEGV*) failed > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > ?stopping ... there are selection of possible reasons, miscompiled code due to bad compilers or overoptimization, a problem with the library, memory corruption... i would search the mailing list archive for similar error messages and see what the outcome was. axel. > > Thanks for your answer, > > Federico.- > > ----------------mensaje original----------------- > De: "Axel Kohlmeyer" akohlmey at gmail.com > Para: "Federico Vadell" federico at clustering.com.ar > CC: pw_forum at pwscf.org > Fecha: Tue, 14 Feb 2012 10:25:10 -0500 > ------------------------------------------------- > > >> On Tue, Feb 14, 2012 at 9:59 AM, Federico Vadell >> federico at clustering.com.ar wrote: >>> Dear all, >>> >>> I m having trouble with the configure script since it does not seem to > find >>> the mkl libs. Im using espresso-PRACE and intel composer XE 2011 sp1. Ive >>> tried this line: >>> >>> ./configure? --enable-openmp --enable-cuda >>> LIBDIRS="/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/" >>> --prefix=/opt/espresso-PRACE >>> >>> where /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64 has >>> >>> libaux_ia32_gfortran.a????????? libmkl_core.a >>> libmkl_p4n.so >>> libaux_ia32_gnu.a?????????????? libmkl_core.so >>> libmkl_pgi_thread.a >>> libaux_ia32_intel.a???????????? libmkl_def.so >>> libmkl_pgi_thread.so >>> libaux_intel64_gfortran.a?????? libmkl_gf_ilp64.a >>> libmkl_rt.so >>> libaux_intel64_gnu.a??????????? libmkl_gf_ilp64.so >>> libmkl_scalapack_ilp64.a >>> libaux_intel64_intel.a????????? libmkl_gf_lp64.a >>> libmkl_scalapack_ilp64.so >>> libmkl_avx.so?????????????????? libmkl_gf_lp64.so >>> libmkl_scalapack_lp64.a >>> libmkl_blacs_ilp64.a??????????? libmkl_gnu_thread.a >>> libmkl_scalapack_lp64.so >>> libmkl_blacs_intelmpi_ilp64.a?? libmkl_gnu_thread.so >>> libmkl_sequential.a >>> libmkl_blacs_intelmpi_ilp64.so? libmkl_intel_ilp64.a >>> libmkl_sequential.so >>> libmkl_blacs_intelmpi_lp64.a??? libmkl_intel_ilp64.so >>> libmkl_solver_ilp64.a >>> libmkl_blacs_intelmpi_lp64.so?? libmkl_intel_lp64.a >>> libmkl_solver_ilp64_sequential.a >>> libmkl_blacs_lp64.a???????????? libmkl_intel_lp64.so >>> libmkl_solver_lp64.a >>> libmkl_blacs_openmpi_ilp64.a??? libmkl_intel_sp2dp.a >>> libmkl_solver_lp64_sequential.a >>> libmkl_blacs_openmpi_lp64.a???? libmkl_intel_sp2dp.so >>> libmkl_vml_avx.so >>> libmkl_blacs_sgimpt_ilp64.a???? libmkl_intel_thread.a >>> libmkl_vml_def.so >>> libmkl_blacs_sgimpt_lp64.a????? libmkl_intel_thread.so >>> libmkl_vml_mc2.so >>> libmkl_blas95_ilp64.a?????????? libmkl_lapack95_ilp64.a >>> libmkl_vml_mc3.so >>> libmkl_blas95_lp64.a??????????? libmkl_lapack95_lp64.a >>> libmkl_vml_mc.so >>> libmkl_cdft_core.a????????????? libmkl_mc3.so >>> libmkl_vml_p4n.so >>> libmkl_cdft_core.so???????????? libmkl_mc.so???????????? locale >>> >>> These are the last lines of the configure: >>> >>> The following libraries have been found: >>> ? BLAS_LIBS=/opt/espresso-PRACE/phiGEMM/lib/libphigemm.a >>> -lmkl_intel_lp64? -lmkl_intel_thread -lmkl_core >>> ? LAPACK_LIBS= >>> ? FFT_LIBS= >>> >>> If anyone can help i'd be gratefull >> >> why do you think there is a problem? >> it looks to me as if MKL *was* found. >> >> axel. >> >> >>> >>> Federico.- >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Dr. Axel Kohlmeyer >> akohlmey at gmail.com ?http://goo.gl/1wk0 >> >> College of Science and Technology >> Temple University, Philadelphia PA, USA. >> >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
