Dear QE users,
I am trying to compile QE v5.3.0 with ELPA by following the steps
instructed here,
https://software.intel.com/en-us/articles/quantum-espresso-for-the-intel-xeon-phi-processor
But I am having unexpected error that fft_scalar.f90 complains unable to
find fft_def.h?
It stops with:
mpiifort -O2 -align array64byte -threads -heap-arrays 4096 -xCORE-AVX2
-fp-model fast=2 -complex-limited-range -assume byterecl -nomodule -fpp
-D__INTEL -D__FFTW3 -D__DFTI -D__NON_BLOCKING_SCATTER -D__EXX_ACE
-D__MPI -D__PARA -D__SCALAPACK -D__ELPA3 -D__ELPA_2016
-I../../iotk/src -I../../Modules -I../../FFTXlib -c print_ks_energies.f90
mpiifort -O2 -align array64byte -threads -heap-arrays 4096 -xCORE-AVX2
-fp-model fast=2 -complex-limited-range -assume byterecl -nomodule -fpp
-D__INTEL -D__FFTW3 -D__DFTI -D__NON_BLOCKING_SCATTER -D__EXX_ACE
-D__MPI -D__PARA -D__SCALAPACK -D__ELPA3 -D__ELPA_2016
-I../../iotk/src -I../../Modules -I../../FFTXlib -c punch.f90
mpiifort -O2 -align array64byte -threads -heap-arrays 4096 -xCORE-AVX2
-fp-model fast=2 -complex-limited-range -assume byterecl -nomodule -fpp
-D__INTEL -D__FFTW3 -D__DFTI -D__NON_BLOCKING_SCATTER -D__EXX_ACE
-D__MPI -D__PARA -D__SCALAPACK -D__ELPA3 -D__ELPA_2016
-I../../iotk/src -I../../Modules -I../../FFTXlib -c
../../FFTXlib/fft_scalar.f90
fft_scalar.f90(18): #error: can't find include file: fft_defs.h
make[2]: *** [../../FFTXlib/fft_scalar.o] Error 1
make[2]: Leaving directory `/home/qeuser/QE530-CPU/espresso-5.3.0/PW/src'
make[1]: *** [pw] Error 1
make[1]: Leaving directory `/home/qeuser/QE530-CPU/espresso-5.3.0/PW'
make: *** [pw] Error 1
But I am sure fft_def.h is located at
/home/qeuser/QE530-CPU/espresso-5.3.0/include, but what can't it be
located by the fft_scalar.f90?
Please have a look at my make.sys attached.
# make.sys. Generated from make.sys.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 $<
# topdir for linking espresso libs with plugins
TOPDIR = /home/qeuser/QE530-CPU/espresso-5.3.0
# 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
# You may use this instead of tweaking DFLAGS and FDFLAGS
# BEWARE: will not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS =
DFLAGS = -D__INTEL -D__FFTW3 -D__DFTI -D__NON_BLOCKING_SCATTER
-D__EXX_ACE -D__MPI -D__PARA -D__SCALAPACK -D__ELPA3 -D__ELPA_2016
$(MANUAL_DFLAGS)
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I../include -I$(MKLROOT)/include/fftw
-I/home/qeuser/QE530-CPU/espresso-5.3.0/../elpa/default-hsw/include/elpa/modules
# 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 = mpiifort
#F90 = ifort
CC = mpiicc
F77 = ifort
# 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 -C -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 -xCORE-AVX2 -fp-model fast=2
-complex-limited-range -fno-alias -ansi-alias $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O2 -align array64byte -threads -heap-arrays 4096
-xCORE-AVX2 -fp-model fast=2 -complex-limited-range -assume byterecl
# 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 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 = mpiifort
LDFLAGS = -static-intel -static-libgcc -static-libstdc++
LD_LIBS = -Wl,--as-needed -liomp5 -Wl,--no-as-needed
# 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 = -Wl,--start-group
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_intel_lp64.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_core.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_sequential.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a
-Wl,--end-group
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 = -Wl,--start-group
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_intel_lp64.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_core.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_sequential.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a
-Wl,--end-group
LAPACK_LIBS_SWITCH = external
ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS =
/home/qeuser/QE530-CPU/espresso-5.3.0/../elpa/default-hsw/lib/libelpa.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_scalapack_lp64.a
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__DFTI -D__NON_BLOCKING_SCATTER -D__EXX_ACE in DFLAGS)
FFT_LIBS = -Wl,--start-group
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_intel_lp64.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_core.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_sequential.a
/opt/intel/compilers_and_libraries_2016.3.210/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a
-Wl,--end-group
# 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 = xiar
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 = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
../iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS)
$(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
# wget or curl - useful to download from network
WGET = wget -O
# Install directory
PREFIX = /usr/local
#############################################################################
# Copyright (c) 2014-2017, Intel
Corporation #
# All rights
reserved. #
# #
# Redistribution and use in source and binary forms, with or
without #
# modification, are permitted provided that the following
conditions #
# are met: #
# 1. Redistributions of source code must retain the above
copyright #
# notice, this list of conditions and the following
disclaimer. #
# 2. Redistributions in binary form must reproduce the above
copyright #
# notice, this list of conditions and the following disclaimer in
the #
# documentation and/or other materials provided with the
distribution. #
# 3. Neither the name of the copyright holder nor the names of
its #
# contributors may be used to endorse or promote products
derived #
# from this software without specific prior written
permission. #
# #
# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND
CONTRIBUTORS #
# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT
NOT #
# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS
FOR #
# A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE
COPYRIGHT #
# HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT,
INCIDENTAL, #
# SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
LIMITED #
# TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA,
OR #
# PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY
OF #
# LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING #
# NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF
THIS #
# SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH
DAMAGE. #
#############################################################################
# Hans Pabst (Intel Corp.)
#############################################################################
# TBB runtime made for oldest/latest supported GCC
TBBGCC_OLD ?= 1
# ultimately disable/enable Intel TBB's malloc proxy
TBBMALLOC ?= 0
ifneq (0,$(TBBMALLOC))
ifneq (,$(TBBROOT))
GCC = $(notdir $(shell which gcc 2> /dev/null))
ifneq (,$(GCC))
GCC_VERSION_STRING = $(shell $(GCC) --version 2> /dev/null | head
-n1 | sed "s/..* \([0-9][0-9]*\.[0-9][0-9]*\.*[0-9]*\)[ \S]*.*/\1/")
GCC_VERSION_MAJOR = $(shell echo "$(GCC_VERSION_STRING)" | cut
-d"." -f1)
GCC_VERSION_MINOR = $(shell echo "$(GCC_VERSION_STRING)" | cut
-d"." -f2)
GCC_VERSION_PATCH = $(shell echo "$(GCC_VERSION_STRING)" | cut
-d"." -f3)
TBBLIBDIR =
$(TBBROOT)/lib/intel64/gcc$(GCC_VERSION_MAJOR).$(GCC_VERSION_MINOR)
TBBMALLOCLIB = $(wildcard $(TBBLIBDIR)/libtbbmalloc_proxy.so)
endif
ifeq (,$(TBBMALLOCLIB))
ifneq (0,$(TBBGCC_OLD))
TBBGCCDIR = $(shell ls -1 "$(TBBROOT)/lib/intel64" | tr "\n" "
" | cut -d" " -f1)
else
TBBGCCDIR = $(shell ls -1 "$(TBBROOT)/lib/intel64" | tr "\n" "
" | rev | cut -d" " -f2 | rev)
endif
TBBLIBDIR = $(TBBROOT)/lib/intel64/$(TBBGCCDIR)
TBBMALLOCLIB = $(wildcard $(TBBLIBDIR)/libtbbmalloc_proxy.so)
endif
ifneq (,$(TBBMALLOCLIB))
LIBS += $(TBBMALLOCLIB) $(TBBLIBDIR)/libtbbmalloc.so
ifneq (1,$(TBBMALLOC)) # TBBMALLOC=2
FCFLAGS += -heap-arrays
endif
endif
endif
endif
default: all
init_us_1.o: init_us_1.f90
$(MPIF90) $(F90FLAGS) -O1 -c $<
new_ns.o: new_ns.f90
$(MPIF90) $(F90FLAGS) -O1 -c $<
us_exx.o: us_exx.f90
$(MPIF90) $(F90FLAGS) -qopenmp -qoverride_limits -c $<
wypos.o: wypos.f90
$(MPIF90) $(F90FLAGS) -qopenmp -qoverride_limits -O0 -c $<
lr_apply_liouvillian.o: lr_apply_liouvillian.f90
$(MPIF90) $(F90FLAGS) -qopenmp -qoverride_limits -O1 -c $<
realus.o: realus.f90
$(MPIF90) $(F90FLAGS) -qopenmp -qoverride_limits -O1 -c $<
Thank you,
Rolly
--
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538
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