Hi Paolo, Configure does seem to notice mkl and adds it on the include line, but it doesn't do anything else.
Configure automatically did this: IFLAGS = -I$(TOPDIR)/include -I../include/ -I/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/include And I think that's right. However, on my BLAS_LIBS, it seems like no matter what I put there I get undefined reference errors. (it's a pain to type in because of how outlook works, just pretend these are all complete lines, I'm just trying to show what files I'm linking against) BLAS_LIBS = /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64_lin/libmkl_core.a libmkl_sequential.a libmkl_gf_lp64.a libmkl_intel_thread.a libmkl_intel_lp64.a libmkl_core.a BLAS_LIBS_SWITCH = external When I had it link against just 'libmkl_core.a' I got some undefined references, but very few. For each undefined reference, I went to the library directory and did a search inside all files to find which files contained the function that caused the undefined reference, and then added that file to my link line. Now I have so many undefined references I can't scroll all the way back in my shell history. If anybody has managed to compile statically with a 2016 intel compiler, I would *love* to know what you linked against. -Andrew -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Friday, October 28, 2016 1:46 AM To: PWSCF Forum <[email protected]> Subject: Re: [Pw_forum] [Non-DoD Source] Re: QE 6.0 intel compile 'open socket' error All active links contained in this email were disabled. Please verify the identity of the sender, and confirm the authenticity of all links contained within the message prior to copying and pasting the address to a Web browser. ________________________________ "configure" recognizes mkl, if present and properly installed. The link to libraries should be in BLAS_LIBS, but you may also need to specify in IFLAGS the directory where files to be included can be found. Paolo On Thu, Oct 27, 2016 at 9:47 PM, Downs, Andrew S CTR USARMY ARL (US) <[email protected] < Caution-mailto:[email protected] > > wrote: Paolo, Thank you. On which line in the make.inc would I link them? Is there an example for intel/MKL builds? -Andrew Downs -----Original Message----- From: [email protected] < Caution-mailto:[email protected] > [Caution-mailto:[email protected] < Caution-mailto:[email protected] > ] On Behalf Of Paolo Giannozzi Sent: Thursday, October 27, 2016 3:42 PM To: PWSCF Forum <[email protected] < Caution-mailto:[email protected] > > Subject: [Non-DoD Source] Re: [Pw_forum] QE 6.0 intel compile 'open socket' error All active links contained in this email were disabled. Please verify the identity of the sender, and confirm the authenticity of all links contained within the message prior to copying and pasting the address to a Web browser. ________________________________ Intel DFTI FFT's are contained in the Intel MKL libraries. You should link them if you have them installed Paolo On Thu, Oct 27, 2016 at 8:10 PM, Downs, Andrew S CTR USARMY ARL (US) <[email protected] < Caution-mailto:[email protected] > < Caution-Caution-mailto:[email protected] < Caution-mailto:[email protected] > > > wrote: Hello again, I did eventually get QE6.0 to build on our Cray XC-40 by setting the arch type to crayxt, and some other small changes, however, I can only get it to work with GCC. I'd really like to compile it with Intel (we have Intel 16) but for whatever reason, it seems like no matter what I change, I always get hung up on the same 'open socket' spot. Build output: ftn -openmp -o pw.x \ pwscf.o libpw.a ../../Modules/libqemod.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a /p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a /p/home/adowns/useraide/qe6/qe-6.0//iotk/src/libiotk.a /p/home/adowns/useraide/qe6/qe-6.0//clib/clib.a(sockets.o): In function `open_socket': sockets.c:(.text+0x88): warning: Using 'getaddrinfo' in statically linked applications requires at runtime the shared libraries from the glibc version used for linking ../../FFTXlib/libqefft.a(fft_scalar.o): In function `fft_scalar_mp_cft_1z_': fft_scalar.f90:(.text+0x38f): undefined reference to `dfti_compute_backward_zz' fft_scalar.f90:(.text+0x74f): undefined reference to `dfti_compute_forward_zz' ../../FFTXlib/libqefft.a(fft_scalar.o): In function `fft_scalarcft_1z_mp_init_dfti_': fft_scalar.f90:(.text+0x928): undefined reference to `dfti_create_descriptor_1d' fft_scalar.f90:(.text+0x953): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0x97e): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0x9aa): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0x9d5): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0xa1c): undefined reference to `dfti_set_value_dblval' fft_scalar.f90:(.text+0xa48): undefined reference to `dfti_set_value_dblval' fft_scalar.f90:(.text+0xa6a): undefined reference to `dfti_commit_descriptor_external' fft_scalar.f90:(.text+0xc16): undefined reference to `dfti_free_descriptor_external' ../../FFTXlib/libqefft.a(fft_scalar.o): In function `fft_scalar_mp_cft_2xy_': fft_scalar.f90:(.text+0xf1c): undefined reference to `dfti_compute_backward_z' fft_scalar.f90:(.text+0x1220): undefined reference to `dfti_compute_forward_z' ../../FFTXlib/libqefft.a(fft_scalar.o): In function `fft_scalarcft_2xy_mp_init_dfti_': fft_scalar.f90:(.text+0x1474): undefined reference to `dfti_create_descriptor_highd' fft_scalar.f90:(.text+0x14a4): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0x14ea): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0x151b): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0x1573): undefined reference to `dfti_set_value_dblval' fft_scalar.f90:(.text+0x15a4): undefined reference to `dfti_set_value_dblval' fft_scalar.f90:(.text+0x15cb): undefined reference to `dfti_commit_descriptor_external' fft_scalar.f90:(.text+0x19d9): undefined reference to `dfti_free_descriptor_external' ../../FFTXlib/libqefft.a(fft_scalar.o): In function `fft_scalar_mp_cfft3d_': fft_scalar.f90:(.text+0x1ebb): undefined reference to `dfti_compute_backward_z' fft_scalar.f90:(.text+0x2262): undefined reference to `dfti_compute_forward_z' ../../FFTXlib/libqefft.a(fft_scalar.o): In function `fft_scalarcfft3d_mp_init_dfti_': fft_scalar.f90:(.text+0x2522): undefined reference to `dfti_create_descriptor_highd' fft_scalar.f90:(.text+0x2552): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0x25a0): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0x25d1): undefined reference to `dfti_set_value_intval' fft_scalar.f90:(.text+0x2637): undefined reference to `dfti_set_value_dblval' fft_scalar.f90:(.text+0x2674): undefined reference to `dfti_set_value_dblval' fft_scalar.f90:(.text+0x269b): undefined reference to `dfti_commit_descriptor_external' fft_scalar.f90:(.text+0x2aad): undefined reference to `dfti_free_descriptor_external' make[2]: *** [pw.x] Error 1 make[2]: Leaving directory `/p/home/adowns/useraide/qe6/qe-6.0/PW/src' make[1]: *** [pw] Error 1 make[1]: Leaving directory `/p/home/adowns/useraide/qe6/qe-6.0/PW' make: *** [pw] Error 1 my configure line: ./configure ARCH=crayxt MPIF90=ftn F77=ftn F90=ftn FFLAGS="-O3" CC=cc CFLAGS=-O3 --prefix=/usr/cta/unsupported/qe/6.0_intel -enable-parallel -enable-openmp my make.inc file is as follows: # make.inc. Generated from make.inc.in < Caution-http://make.inc.in > < Caution-Caution-http://make.inc.in < Caution-http://make.inc.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 $< # Top QE directory, useful for locating libraries, linking QE with plugins # The following syntax should always point to TOPDIR: TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST)))) # if it doesn't work, uncomment the following line (edit if needed): # TOPDIR = /p/home/adowns/useraide/qe6/qe-6.0 # 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 # MANUAL_DFLAGS = additional precompilation option(s), if desired # BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS MANUAL_DFLAGS = DFLAGS = -D__OPENMP -D__INTEL -D__DFTI -D__MPI -D__SCALAPACK FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS) # IFLAGS = how to locate directories with *.h or *.f90 file to be included # typically -I../include -I/some/other/directory/ # the latter contains .e.g. files needed by FFT libraries IFLAGS = -I$(TOPDIR)/include -I../include/ -I/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/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 = ftn #F90 = ftn CC = cc F77 = ftn # 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 -openmp -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS) FFLAGS = -O3 # 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 # compiler flag needed by some compilers when the main program is not fortran # Currently used for Yambo FFLAGS_NOMAIN = -nofor_main # Linker, linker-specific flags (if any) # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty LD = ftn LDFLAGS = -openmp 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 = BLAS_LIBS_SWITCH = external # If you have nothing better, use the local copy : # LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a # LAPACK_LIBS_SWITCH = internal # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack ! # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order LAPACK_LIBS = LAPACK_LIBS_SWITCH = external SCALAPACK_LIBS = # nothing needed here if the the internal copy of FFTW is compiled # (needs -D__FFTW in DFLAGS) FFT_LIBS = # HDF5 -- experimental HDF5_LIB = # 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 = # 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 = $(TOPDIR)/clib/clib.a $(TOPDIR)/iotk/src/libiotk.a LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) ${HDF5_LIB} $(LD_LIBS) # wget or curl - useful to download from network WGET = wget -O # Install directory - not currently used PREFIX = /usr/cta/unsupported/qe/6.0_intel _______________________________________________ Pw_forum mailing list [email protected] < Caution-mailto:[email protected] > < Caution-Caution-mailto:[email protected] < Caution-mailto:[email protected] > > Caution-Caution-http://pwscf.org/mailman/listinfo/pw_forum < Caution-http://pwscf.org/mailman/listinfo/pw_forum > < Caution-Caution-http://pwscf.org/mailman/listinfo/pw_forum < Caution-http://pwscf.org/mailman/listinfo/pw_forum > > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216 < tel:%2B39-0432-558216 > , fax +39-0432-558222 < tel:%2B39-0432-558222 > _______________________________________________ Pw_forum mailing list [email protected] < Caution-mailto:[email protected] > Caution-http://pwscf.org/mailman/listinfo/pw_forum < Caution-http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
