[Pw_forum] [Non-DoD Source] Re: QE 6.0 intel compile 'open socket' error
Downs, Andrew S CTR USARMY ARL (US)
andrew.s.downs3.ctr at mail.mil
Fri Oct 28 17:36:11 CEST 2016
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: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi
Sent: Friday, October 28, 2016 1:46 AM
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] [Non-DoD Source] Re: QE 6.0 intel compile 'open socket' error
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"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) <andrew.s.downs3.ctr at mail.mil < Caution-mailto:andrew.s.downs3.ctr at mail.mil > > 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: pw_forum-bounces at pwscf.org < Caution-mailto:pw_forum-bounces at pwscf.org > [Caution-mailto:pw_forum-bounces at pwscf.org < Caution-mailto:pw_forum-bounces at pwscf.org > ] On Behalf Of Paolo Giannozzi
Sent: Thursday, October 27, 2016 3:42 PM
To: PWSCF Forum <pw_forum at pwscf.org < Caution-mailto:pw_forum at pwscf.org > >
Subject: [Non-DoD Source] Re: [Pw_forum] QE 6.0 intel compile 'open socket' error
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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 < Caution-mailto:andrew.s.downs3.ctr at mail.mil > < Caution-Caution-mailto:andrew.s.downs3.ctr at mail.mil < Caution-mailto: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 < 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
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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 >
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