[Pw_forum] QE 6.0 intel compile 'open socket' error

Thu Oct 27 20:10:35 CEST 2016

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