[Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)
reyna mendez camacho
reyna129b at hotmail.com
Mon Sep 7 18:05:36 CEST 2015
Thanks for your attention:I follow this procedure:
1.- download QE 5.1.2.- Clone the linear algebra package libxphi from Github.3.- Untar te QE software.4.- Source the intel compiler, in my case composer_xe_2015.3.187 and mkl: source /opt/intel/composer_xe_2015.3.187/bin/compilervars.sh intel64 source /opt/intel/mkl/bin/intel64/mklvars_intel64.sh5.- Change to the espresso directory and run the configure script cd espresso-5.1 export LAPACK_LIBS="-mkl=parallel" export BLAS_LIBS= "-mkl=parallel" export FFT_LIBS= "-mkl=parallel" export MPIF90=mpiifort export AR=xiar ./configure --enable-openmp
configure: WARNING: using cross tools not prefixed with host triplet
checking whether the Fortran compiler works... yes
checking for Fortran compiler default output file name... a.out
checking for suffix of executables...
checking whether we are cross compiling... yes
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... no
checking whether ifort accepts -g... yes
checking for Fortran flag to compile .f90 files... none
checking for mpiifort... no
checking whether we are using the GNU Fortran compiler... no
checking whether accepts -g... no
configure: WARNING: MPIF90 not found: using MPIF90 anyway
checking version of mpiifort... unknown, assuming gfortran
configure: WARNING: parallel compiler mpiifort uses gfortran, but serial compiler ifort was detected
configure: WARNING: assuming F90=gfortran, discarding ifort
setting F90... gfortran
setting MPIF90... mpiifort
checking for cc... cc
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
setting CC... cc
checking how to run the C preprocessor... cc -E
checking for grep that handles long lines and -e... /usr/bin/grep
checking for egrep... /usr/bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking size of int *... 8
checking malloc.h usability... no
checking malloc.h presence... no
checking for malloc.h... no
checking for gfortran... gfortran
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
setting F77... gfortran
using F90... gfortran
setting FFLAGS... -O3 -g -fopenmp
setting F90FLAGS... $(FFLAGS) -x f95-cpp-input -fopenmp
setting FFLAGS_NOOPT... -O0 -g
setting CFLAGS... -O3
setting CPP... cpp
setting CPPFLAGS... -P -C -traditional
setting LD... mpiifort
setting LDFLAGS... -g -pthread -fopenmp
setting AR... xiar
setting ARFLAGS... ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking host system type... i386-apple-darwin13.4.0
checking how to get verbose linking output from gfortran... -v
checking for Fortran 77 libraries of gfortran... -L/opt/intel/composer_xe_2015.3.187/compiler/lib -L/opt/intel/composer_xe_2015.3.187/mkl/lib -L/usr/local/Cellar/gcc/5.2.0/lib/gcc/5/gcc/x86_64-apple-darwin13.4.0/5.2.0 -L/usr/local/Cellar/gcc/5.2.0/lib/gcc/5/gcc/x86_64-apple-darwin13.4.0/5.2.0/../../.. -lgfortran -lquadmath -lm
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no extra underscore
setting BLAS_LIBS... -mkl=parallel
setting LAPACK_LIBS... -mkl=parallel
setting FFT_LIBS... -mkl=parallel
setting MASS_LIBS...
checking for library containing mpi_init... no
setting MPI_LIBS...
checking for library containing mpi_init... (cached) no
setting SCALAPACK_LIBS...
setting DFLAGS... -D__GFORTRAN -D__STD_F95 -D__FFTW -D__OPENMP
setting IFLAGS... -I../include
setting FDFLAGS... $(DFLAGS)
checking for ranlib... ranlib
setting RANLIB... ranlib -c
checking for wget... wget -O
setting WGET... wget -O
configure: creating ./config.status
config.status: creating include/fft_defs.h
config.status: creating make.sys
config.status: creating configure.msg
config.status: creating install/make_wannier90.sys
config.status: creating install/make_blas.inc
config.status: creating install/make_lapack.inc
config.status: creating include/c_defs.h
config.status: include/c_defs.h is unchanged
--------------------------------------------------------------------
ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...). This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.
If a required library is not found, the local copy will be compiled.
The following libraries have been found:
BLAS_LIBS=-mkl=parallel
LAPACK_LIBS=-mkl=parallel
FFT_LIBS=-mkl=parallel
Please check if this is what you expect.
If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
./configure LIBDIRS="list of directories, separated by spaces"
Parallel environment not detected \(is this a parallel machine?\).\
Configured for compilation of serial executables.
For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
--------------------------------------------------------------------
configure: success
6.- Edit the make.sys file. This is my end file:
# 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 = /Users/sqs-ciacyt/espresso-5.1
# 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 = -D__KNC_OFFLOAD
DFLAGS = -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK -D__OPENMP $(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
# 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 = mpif90
#F90 = gfortran
CC = icc
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 $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -x f95-cpp-input -fopenmp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O3 -g -fopenmp
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0 -g
# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN =
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = mpiifort
LDFLAGS = -g -pthread -fopenmp
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 = -mkl=parallel
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 = -mkl=parallel
LAPACK_LIBS_SWITCH = external
ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS =
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS = -mkl=parallel
# 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 -c
# 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
7.- Build the QE PW binary: make pw -j16
test -d bin || mkdir bin
cd install ; /Applications/Xcode.app/Contents/Developer/usr/bin/make -f extlibs_makefile libiotk
cd install ; /Applications/Xcode.app/Contents/Developer/usr/bin/make -f extlibs_makefile libelpa
cd install ; /Applications/Xcode.app/Contents/Developer/usr/bin/make -f extlibs_makefile liblapack
cd install ; /Applications/Xcode.app/Contents/Developer/usr/bin/make -f extlibs_makefile libblas
if test ! -d ../S3DE; then \
(gzip -dc ../archive/iotk-1.2.beta.tar.gz | (cd ../; tar -xvf -)) ; \
if test -e Makefile_iotk; then \
(cp Makefile_iotk ../S3DE/iotk/src/Makefile); fi; \
if test -e iotk_config.h; then \
(cp iotk_config.h ../S3DE/iotk/include/iotk_config.h); fi; fi
touch fake_libelpa.a
touch fake_liblapack.a
touch fake_libblas.a
rm fake_libblas.a
cd ../S3DE/iotk/src; /Applications/Xcode.app/Contents/Developer/usr/bin/make lib+util;
rm fake_libelpa.a
rm fake_liblapack.a
mpif90 -O3 -g -fopenmp -x f95-cpp-input -fopenmp -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK -D__OPENMP -D__KNC_OFFLOAD -D__KNC_OFFLOAD -I../include -c iotk_base.f90
ifort: command line warning #10155: ignoring option '-x'; argument required
ifort: error #10236: File not found: 'f95-cpp-input'
iotk_base.f90(20): warning #5117: Bad # preprocessor line
#include "iotk_config.h"
-^
iotk_base.f90(26): warning #5117: Bad # preprocessor line
#include "iotk_auxmacros.h"
-^
iotk_base.f90(52): error #5192: Lead underscore not allowed
integer, parameter :: iotk_maxrank = __IOTK_MAXRANK ! Controlled by cpp
--------------------------------------------------------^
iotk_base.f90(66): warning #5117: Bad # preprocessor line
#ifdef __IOTK_LOGICAL1
-^
iotk_base.f90(68): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(69): warning #5117: Bad # preprocessor line
#ifdef __IOTK_LOGICAL2
-^
iotk_base.f90(67): error #5192: Lead underscore not allowed
integer, parameter :: iotk_LOGICAL1 = __IOTK_LOGICAL1
-----------------------------------------------------^
iotk_base.f90(71): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(72): warning #5117: Bad # preprocessor line
#ifdef __IOTK_LOGICAL3
-^
iotk_base.f90(70): error #5192: Lead underscore not allowed
integer, parameter :: iotk_LOGICAL2 = __IOTK_LOGICAL2
-----------------------------------------------------^
iotk_base.f90(74): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(75): warning #5117: Bad # preprocessor line
#ifdef __IOTK_LOGICAL4
-^
iotk_base.f90(73): error #5192: Lead underscore not allowed
integer, parameter :: iotk_LOGICAL3 = __IOTK_LOGICAL3
-----------------------------------------------------^
iotk_base.f90(77): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(78): warning #5117: Bad # preprocessor line
#ifdef __IOTK_INTEGER1
-^
iotk_base.f90(76): error #5192: Lead underscore not allowed
integer, parameter :: iotk_LOGICAL4 = __IOTK_LOGICAL4
-----------------------------------------------------^
iotk_base.f90(80): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(81): warning #5117: Bad # preprocessor line
#ifdef __IOTK_INTEGER2
-^
iotk_base.f90(79): error #5192: Lead underscore not allowed
integer, parameter :: iotk_INTEGER1 = __IOTK_INTEGER1
-----------------------------------------------------^
iotk_base.f90(83): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(84): warning #5117: Bad # preprocessor line
#ifdef __IOTK_INTEGER3
-^
iotk_base.f90(82): error #5192: Lead underscore not allowed
integer, parameter :: iotk_INTEGER2 = __IOTK_INTEGER2
-----------------------------------------------------^
iotk_base.f90(86): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(87): warning #5117: Bad # preprocessor line
#ifdef __IOTK_INTEGER4
-^
iotk_base.f90(85): error #5192: Lead underscore not allowed
integer, parameter :: iotk_INTEGER3 = __IOTK_INTEGER3
-----------------------------------------------------^
iotk_base.f90(89): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(90): warning #5117: Bad # preprocessor line
#ifdef __IOTK_REAL1
-^
iotk_base.f90(88): error #5192: Lead underscore not allowed
integer, parameter :: iotk_INTEGER4 = __IOTK_INTEGER4
-----------------------------------------------------^
iotk_base.f90(92): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(93): warning #5117: Bad # preprocessor line
#ifdef __IOTK_REAL2
-^
iotk_base.f90(91): error #5192: Lead underscore not allowed
integer, parameter :: iotk_REAL1 = __IOTK_REAL1
-----------------------------------------------^
iotk_base.f90(95): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(96): warning #5117: Bad # preprocessor line
#ifdef __IOTK_REAL3
-^
iotk_base.f90(94): error #5192: Lead underscore not allowed
integer, parameter :: iotk_REAL2 = __IOTK_REAL2
-----------------------------------------------^
iotk_base.f90(98): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(99): warning #5117: Bad # preprocessor line
#ifdef __IOTK_REAL4
-^
iotk_base.f90(97): error #5192: Lead underscore not allowed
integer, parameter :: iotk_REAL3 = __IOTK_REAL3
-----------------------------------------------^
iotk_base.f90(101): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(102): warning #5117: Bad # preprocessor line
#ifdef __IOTK_COMPLEX1
-^
iotk_base.f90(100): error #5192: Lead underscore not allowed
integer, parameter :: iotk_REAL4 = __IOTK_REAL4
-----------------------------------------------^
iotk_base.f90(104): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(105): warning #5117: Bad # preprocessor line
#ifdef __IOTK_COMPLEX2
-^
iotk_base.f90(103): error #5192: Lead underscore not allowed
integer, parameter :: iotk_COMPLEX1 = __IOTK_COMPLEX1
-----------------------------------------------------^
iotk_base.f90(107): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(108): warning #5117: Bad # preprocessor line
#ifdef __IOTK_COMPLEX3
-^
iotk_base.f90(106): error #5192: Lead underscore not allowed
integer, parameter :: iotk_COMPLEX2 = __IOTK_COMPLEX2
-----------------------------------------------------^
iotk_base.f90(110): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(111): warning #5117: Bad # preprocessor line
#ifdef __IOTK_COMPLEX4
-^
iotk_base.f90(109): error #5192: Lead underscore not allowed
integer, parameter :: iotk_COMPLEX3 = __IOTK_COMPLEX3
-----------------------------------------------------^
iotk_base.f90(113): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(114): warning #5117: Bad # preprocessor line
#ifdef __IOTK_CHARACTER1
-^
iotk_base.f90(112): error #5192: Lead underscore not allowed
integer, parameter :: iotk_COMPLEX4 = __IOTK_COMPLEX4
-----------------------------------------------------^
iotk_base.f90(116): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(117): warning #5117: Bad # preprocessor line
#ifdef __IOTK_CHARACTER2
-^
iotk_base.f90(115): error #5192: Lead underscore not allowed
integer, parameter :: iotk_CHARACTER1 = __IOTK_CHARACTER1
---------------------------------------------------------^
iotk_base.f90(119): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(120): warning #5117: Bad # preprocessor line
#ifdef __IOTK_CHARACTER3
-^
iotk_base.f90(118): error #5192: Lead underscore not allowed
integer, parameter :: iotk_CHARACTER2 = __IOTK_CHARACTER2
---------------------------------------------------------^
iotk_base.f90(122): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(123): warning #5117: Bad # preprocessor line
#ifdef __IOTK_CHARACTER4
-^
iotk_base.f90(121): error #5192: Lead underscore not allowed
integer, parameter :: iotk_CHARACTER3 = __IOTK_CHARACTER3
---------------------------------------------------------^
iotk_base.f90(125): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(124): error #5192: Lead underscore not allowed
integer, parameter :: iotk_CHARACTER4 = __IOTK_CHARACTER4
---------------------------------------------------------^
iotk_base.f90(133): warning #5117: Bad # preprocessor line
#ifdef __IOTK_STREAMS
-^
iotk_base.f90(130): error #5192: Lead underscore not allowed
integer, parameter :: iotk_header_kind = __IOTK_HEADER_KIND
-----------------------------------------------------------^
iotk_base.f90(136): error #5192: Lead underscore not allowed
integer, parameter :: iotk_record_kind = __IOTK_RECORD_KIND
-------------------------------------------------------------^
iotk_base.f90(139): warning #5117: Bad # preprocessor line
#endif
-^
iotk_base.f90(137): error #5192: Lead underscore not allowed
integer, parameter :: iotk_record_length = __IOTK_RECORD_LENGTH
---------------------------------------------------------------^
iotk_base.f90(143): error #5192: Lead underscore not allowed
character, parameter :: iotk_newline = __IOTK_NEWLINE
-----------------------------------------------------^
iotk_base.f90(144): error #5192: Lead underscore not allowed
character, parameter :: iotk_eos = __IOTK_EOS
-------------------------------------------------^
iotk_base.f90(174): error #5192: Lead underscore not allowed
integer, parameter :: iotk_maxargs = __IOTK_MAXARGS
---------------------------------------------------^
iotk_base.f90(260): error #5192: Lead underscore not allowed
integer, parameter :: iotk_unitmin_def = __IOTK_UNITMIN
-----------------------------------------------------------^
iotk_base.f90(262): error #5192: Lead underscore not allowed
integer, parameter :: iotk_unitmax_def = __IOTK_UNITMAX
-----------------------------------------------------------^
iotk_base.f90(264): error #5192: Lead underscore not allowed
integer, parameter :: iotk_error_unit_def = __IOTK_ERROR_UNIT
--------------------------------------------------------------^
iotk_base.f90(266): catastrophic error: Too many errors, exiting
compilation aborted for iotk_base.f90 (code 1)
make[2]: *** [iotk_base.o] Error 1
make[1]: *** [libiotk] Error 2
make: *** [libiotk] Error 2
Sorry for the inconvenience. RegardsM. C. Reyna Méndez Camacho.
> From: lorenzo.paulatto at impmc.upmc.fr
> To: pw_forum at pwscf.org
> Date: Mon, 7 Sep 2015 15:39:57 +0200
> Subject: Re: [Pw_forum] INSTALL QE ON MAC PRO SIX CORE (INTEL XEON E5)
>
> On Monday, September 07, 2015 08:00:48 AM reyna mendez camacho wrote:
> > Hi good day:
> > I am trying to install quantum espresso in a Mac Pro 2013, can you
> > recommend some tutorial or modifications to Intel XeonPhi brand ?, but when
> > compiling files for errors in libiotk and iotk.f90. Thank you very much
> >
> > Reyna Méndez Camacho.
>
> Please be more specific.
>
> kind regards
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115
> 4 place Jussieu 75252 Paris Cédex 05
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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