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]> 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 > [email protected] > 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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