[Pw_forum] QE 6.0 intel compile 'open socket' error
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Oct 27 21:41:55 CEST 2016
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) <
andrew.s.downs3.ctr at mail.mil> 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 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
> Pw_forum at pwscf.org
> 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
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