Dear Baris Thank you for the explanation. MKL are installed and managed on such cluster by our system administrators, so I may only ask for an update... However, I've compiled QE 4.2 by following Ricardo's advice, and it seems to work fine... Yours Giuseppe
On Friday 04 June 2010 21:35:00 Osman Baris Malcioglu wrote: > Dear Giuseppe, > Please notice that you are using an older (obsolete? eh, Intel certainly > thinks so) version of MKL, the new standard INTEL has for MKL compile line > is different > (http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/) > Newer versions of the espresso configure script look for the latter one. If > there is significant demand for the older version, the configure script can > be modified, with a sacrifice in performance in the configuration step of > some select cases. Please let us know, > Baris > > On 04.Haz.2010, at 12:28, Giuseppe Mattioli wrote: > > Dear Ricardo > > It seems to work... But I would ask the developers why does the configure > > script not found any mkl even if they are in the path... > > Thank you very much > > Giuseppe > > > > On Thursday 03 June 2010 11:48:56 Ricardo Faccio wrote: > >> Hi > >> I faced almost the same problem but in a single QuadCore PC, I edited > >> the make.sys file by hand and then it looks like as following. > >> And it works! > >> Regards > >> Ricardo > >> ------------------------------------------------- > >> Dr. Ricardo Faccio > >> Prof. Adjunto de F?sica > >> Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA > >> Facultad de Qu?mica, Universidad de la Rep?blica > >> Av. Gral. Flores 2124, C.C. 1157 > >> C.P. 11800, Montevideo, Uruguay. > >> E-mail: rfaccio at fq.edu.uy > >> Phone: 598 2 924 98 59 > >> 598 2 929 06 48 > >> Fax: 598 2 9241906 > >> Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm > >> > >> # make.sys. Generated from make.sys.in by configure. > >> > >> # compilation rules > >> > >> .SUFFIXES : > >> .SUFFIXES : .o .c .f .f90 > >> > >> # most fortran compilers can directly preprocess c-like directives: use > >> # $(MPIF90) $(F90FLAGS) -c $< > >> # if explicit preprocessing by the C preprocessor is needed, use: > >> # $(CPP) $(CPPFLAGS) $< -o $*.F90 > >> # $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o > >> # remember the tabulator in the first column !!! > >> > >> .f90.o: > >> $(MPIF90) $(F90FLAGS) -c $< > >> > >> # .f.o and .c.o: do not modify > >> > >> .f.o: > >> $(F77) $(FFLAGS) -c $< > >> > >> .c.o: > >> $(CC) $(CFLAGS) -c $< > >> > >> > >> # DFLAGS = precompilation options (possible arguments to -D and -U) > >> # used by the C compiler and preprocessor > >> # FDFLAGS = as DFLAGS, for the f90 compiler > >> # See include/defs.h.README for a list of options and their meaning > >> # With the exception of IBM xlf, FDFLAGS = $(DFLAGS) > >> # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas > >> > >> DFLAGS = -D__INTEL -D__FFTW > >> FDFLAGS = $(DFLAGS) > >> > >> # IFLAGS = how to locate directories where files to be included are > >> # In most cases, IFLAGS = -I../include > >> > >> IFLAGS = -I../include > >> > >> # MOD_FLAGS = flag used by f90 compiler to locate modules > >> # Each Makefile defines the list of needed modules in MODFLAGS > >> > >> MOD_FLAG = -I > >> > >> # Compilers: fortran-90, fortran-77, C > >> # If a parallel compilation is desired, MPIF90 should be a fortran-90 > >> # compiler that produces executables for parallel execution using MPI > >> # (such as for instance mpif90, mpf90, mpxlf90,...); > >> # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, > >> ifort,...) # If you have a parallel machine but no suitable candidate > >> for MPIF90, # try to specify the directory containing "mpif.h" in IFLAGS > >> # and to specify the location of MPI libraries in MPI_LIBS > >> > >> MPIF90 = ifort > >> #F90 = ifort > >> CC = gcc > >> F77 = ifort > >> > >> # C preprocessor and preprocessing flags - for explicit preprocessing, > >> # if needed (see the compilation rules above) > >> # preprocessing flags must include DFLAGS and IFLAGS > >> > >> CPP = cpp > >> CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS) > >> > >> # compiler flags: C, F90, F77 > >> # C flags must include DFLAGS and IFLAGS > >> # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate > >> syntax > >> > >> CFLAGS = -O3 $(DFLAGS) $(IFLAGS) > >> F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) > >> $(MODFLAGS) FFLAGS = -O2 -assume byterecl -g -traceback > >> > >> # compiler flags without optimization for fortran-77 > >> # the latter is NEEDED to properly compile dlamch.f, used by lapack > >> > >> FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback > >> > >> # Linker, linker-specific flags (if any) > >> # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty > >> > >> LD = ifort > >> LDFLAGS = > >> LD_LIBS = > >> > >> # External Libraries (if any) : blas, lapack, fft, MPI > >> > >> # If you have nothing better, use the local copy : > >> # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a > >> # BLAS_LIBS_SWITCH = internal > >> > >> BLAS_LIBS = -L/opt/intel/mkl/10.0.5.025/lib/em64t -lmkl_em64t > >> BLAS_LIBS_SWITCH = internal > >> > >> # If you have nothing better, use the local copy : > >> # LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a > >> # LAPACK_LIBS_SWITCH = internal > >> > >> # The following lapack libraries will be available in flib/ : > >> # ../flib/lapack.a : contains all needed routines > >> # ../flib/lapack_atlas.a: only routines not present in the Atlas library > >> # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! > >> # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order > >> > >> LAPACK_LIBS = -L/opt/intel/mkl/10.0.5.025/lib/em64t -lmkl_lapack > >> -lmkl_sequential -lmkl_core -lmkl_intel_lp64 > >> LAPACK_LIBS_SWITCH = internal > >> > >> SCALAPACK_LIBS = > >> > >> # nothing needed here if the the internal copy of FFTW is compiled > >> # (needs -D__FFTW in DFLAGS) > >> > >> FFT_LIBS = > >> > >> # For parallel execution, the correct path to MPI libraries must > >> # be specified in MPI_LIBS (except for IBM if you use mpxlf) > >> > >> MPI_LIBS = > >> > >> # IBM-specific: MASS libraries, if available and if -D__MASS is defined > >> in FDFLAGS > >> > >> MASS_LIBS = > >> > >> # pgplot libraries (used by some post-processing tools) > >> > >> PGPLOT_LIBS = > >> > >> # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv > >> > >> AR = ar > >> ARFLAGS = ruv > >> > >> # ranlib command. If ranlib is not needed (it isn't in most cases) use > >> # RANLIB = echo > >> > >> RANLIB = ranlib > >> > >> # all internal and external libraries - do not modify > >> > >> FLIB_TARGETS = all > >> > >> LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a > >> ../iotk/src/libiotk.a ../Multigrid/mglib.a > >> LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) > >> $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS) > >> > >> # topdir for linking espresso libs with plugins > >> TOPDIR = /home/rfaccio/espresso-4.2 > >> > >>> Dear all > >>> I'm facing some problems with mkl & QE 4.2 on a linux cluster. In the > >>> case of > >>> 4.1, the configure script found (and still find...) the installed mkl > >>> 10.0.4.023 version and the make.sys looked like > >>> > >>> BLAS_LIBS = -L/opt/intel/mkl/10.0.4.023/lib/em64t -lmkl_em64t > >>> LAPACK_LIBS = -L/opt/intel/mkl/10.0.4.023/lib/em64t -lmkl_em64t > >>> > >>> QE 4.1 has been succesfully compiled and works fine. > >>> > >>> In the case of 4.2 the configure script does not find any external > >>> lapack or > >>> blas lib. I've tryed to use the './configure LIBDIRS=...' command but > >>> it still does not find any lapack or blas lib. I would like to manually > >>> link the > >>> libs (./configure LAPACK_LIBS=... BLAS_LIBS=...) , but I do not know > >>> what exactly I'm supposed to link... > >>> > >>> /opt/intel/mkl/10.0.4.023/lib/64 > >>> > >>> libguide.a libmkl_blacs_openmpi_ilp64.a > >>> libmkl_gf_lp64.a libmkl_intel_sp2dp.so libmkl_sequential.so > >>> libguide.so libmkl_blacs_openmpi_lp64.a > >>> libmkl_gf_lp64.so libmkl_intel_thread.a libmkl.so > >>> libiomp5.a libmkl_blacs_sgimpt_ilp64.a > >>> libmkl_gnu_thread.a libmkl_intel_thread.so libmkl_solver.a > >>> libiomp5.so libmkl_blacs_sgimpt_lp64.a > >>> libmkl_gnu_thread.so libmkl_ipf.a libmkl_solver_ilp64.a > >>> libmkl_blacs_ilp64.a libmkl_cdft.a > >>> libmkl_i2p.so > >>> libmkl_lapack.a libmkl_solver_ilp64_sequential.a > >>> libmkl_blacs_intelmpi20_ilp64.a libmkl_cdft_core.a > >>> libmkl_intel_ilp64.a libmkl_lapack.so libmkl_solver_lp64.a > >>> libmkl_blacs_intelmpi20_lp64.a libmkl_core.a > >>> libmkl_intel_ilp64.so libmkl_scalapack.a > >>> libmkl_solver_lp64_sequential.a > >>> libmkl_blacs_intelmpi_ilp64.a libmkl_core.so > >>> libmkl_intel_lp64.a libmkl_scalapack_ilp64.a libmkl_vml_i2p.so > >>> libmkl_blacs_intelmpi_lp64.a libmkl_gf_ilp64.a > >>> libmkl_intel_lp64.so libmkl_scalapack_lp64.a > >>> libmkl_blacs_lp64.a libmkl_gf_ilp64.so > >>> libmkl_intel_sp2dp.a libmkl_sequential.a > >>> > >>> or > >>> > >>> /opt/intel/mkl/10.0.4.023/lib/em64t > >>> > >>> libguide.a libmkl_blacs_openmpi_lp64.a > >>> libmkl_gnu_thread.a libmkl_lapack.so > >>> libmkl_solver_ilp64_sequential.a > >>> libguide.so libmkl_cdft.a > >>> libmkl_gnu_thread.so libmkl_mc.so libmkl_solver_lp64.a > >>> libiomp5.a libmkl_cdft_core.a > >>> libmkl_intel_ilp64.a libmkl_p4n.so > >>> libmkl_solver_lp64_sequential.a > >>> libiomp5.so libmkl_core.a > >>> libmkl_intel_ilp64.so libmkl_scalapack.a libmkl_vml_def.so > >>> libmkl_blacs_ilp64.a libmkl_core.so > >>> libmkl_intel_lp64.a libmkl_scalapack_ilp64.a libmkl_vml_mc2.so > >>> libmkl_blacs_intelmpi20_ilp64.a libmkl_def.so > >>> libmkl_intel_lp64.so libmkl_scalapack_lp64.a libmkl_vml_mc.so > >>> libmkl_blacs_intelmpi20_lp64.a libmkl_em64t.a > >>> libmkl_intel_sp2dp.a libmkl_sequential.a libmkl_vml_p4n.so > >>> libmkl_blacs_intelmpi_ilp64.a libmkl_gf_ilp64.a > >>> libmkl_intel_sp2dp.so libmkl_sequential.so > >>> libmkl_blacs_intelmpi_lp64.a libmkl_gf_ilp64.so > >>> libmkl_intel_thread.a libmkl.so > >>> libmkl_blacs_lp64.a libmkl_gf_lp64.a > >>> libmkl_intel_thread.so libmkl_solver.a > >>> libmkl_blacs_openmpi_ilp64.a libmkl_gf_lp64.so > >>> libmkl_lapack.a > >>> libmkl_solver_ilp64.a > >>> > >>> However, if I link the /acml/ifort64/lib/libacml.a libs (and it does > >>> not sound > >>> reasonable on a xeon cluster...), everything works fine... > >>> > >>> Any suggestion? > >>> > >>> Giuseppe > >>> > >>> -- > >>> ******************************************************** > >>> - Article premier - Les hommes naissent et demeurent > >>> libres et ?gaux en droits. Les distinctions sociales > >>> ne peuvent ?tre fond?es que sur l'utilit? commune > >>> - Article 2 - Le but de toute association politique > >>> est la conservation des droits naturels et > >>> imprescriptibles de l'homme. Ces droits sont la libert?, > >>> la propri?t?, la s?ret? et la r?sistance ? l'oppression. > >>> ******************************************************** > >>> > >>> Giuseppe Mattioli > >>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > >>> v. Salaria Km 29,300 - C.P. 10 > >>> I 00016 - Monterotondo Stazione (RM) > >>> Tel + 39 06 90672836 - Fax +39 06 90672316 > >>> E-mail: <giuseppe.mattioli at ism.cnr.it> > >>> _______________________________________________ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > > ******************************************************** > > - Article premier - Les hommes naissent et demeurent > > libres et ?gaux en droits. Les distinctions sociales > > ne peuvent ?tre fond?es que sur l'utilit? commune > > - Article 2 - Le but de toute association politique > > est la conservation des droits naturels et > > imprescriptibles de l'homme. Ces droits sont la libert?, > > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > > ******************************************************** > > > > Giuseppe Mattioli > > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > > v. Salaria Km 29,300 - C.P. 10 > > I 00016 - Monterotondo Stazione (RM) > > Tel + 39 06 90672836 - Fax +39 06 90672316 > > E-mail: <giuseppe.mattioli at ism.cnr.it> > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00016 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
