Dear Gus,
Firstly I really need to thank you for the effort you are doing to help me and
write all these e-mails and in details explaining every step.Secondly, I did
all what you wrote; the EPW is indeed inside the QE espresso but I still get
the same annoying error. I actually deleted all the tar files and the files
themselves and started afresh...
However I still did not tackle the LIBRARIES ISSUE..I did not quite understand
what you said about libraries..How do I know the path of the openmpi
libraries...Sorry I am really "dumb" in Fortran...Can you just explain ONLY
that part please in more details.
Another thing when configure was successful, at the end there were those lines:
"The following libraries have been found:
BLAS_LIBS=-L/opt/intel/mkl/10.0.011/lib/em64t -lmkl_em64t LAPACK_LIBS=
-L/opt/intel/mkl/10.0.011/lib/em64t -lmkl_em64t FFT_LIBS=Please check if this
is what you expect.
If any libraries are missing, you may specify a list of directoriesto search
and retry, as follows: ./configure LIBDIRS="list of directories, separated by
spaces" "
Do I need other libraries?
Thanks a lot for your efforts
ELIO MOUJAES
> Date: Thu, 4 Sep 2014 12:48:44 -0400
> From: g...@ldeo.columbia.edu
> To: us...@open-mpi.org
> Subject: Re: [OMPI users] compilation problem with ifort
>
> Hi Elie
>
> The executable generated in my computer will be useless to you,
> because these days most if not all libraries linked to an executable are
> dynamic/shared libraries.
> You won't have the same in your computer, or the equivalent will be
> located in different places, may be from different versions, etc.
> (E.g. your Intel compiler libraries will be from a different version,
> in a different location, and likewise for OpenMPI libraries etc.)
> Take any executable that you may have in your computer and do "ldd
> exectuable_name" to see the list of shared libraries.
>
> The error you reported suggests a misconfiguration of Makefiles,
> or better, a mispositioning of directories.
>
> **
>
> First thing I would try is to start fresh.
> Delete or move the old directory trees,
> download everything again on blank directories,
> and do the recipe all over again.
> Leftovers of previous compilations are often a hurdle,
> so you do yourself a favor by starting over from scratch.
>
> **
> Second *really important* item to check:
>
> The top directories of QE and EPW *must* follow this hierarchy:
>
> espresso-4.0.3
> |-- EPW-3.0.0
>
> Is this what you have?
> The EPW web site just hints this in their recipe step 3.
> The Makefiles will NOT work if this directory hierarchy is incorrect.
>
> The error you reported in your first email *suggests* that the Makefiles
> in the EPW tarball are not finding the Makefiles in the QE tarball,
> which indicates that the the directories may not have a correct relative
> location.
>
> I.e. the EPW top directory must be right under the QE top directory.
>
> **
>
> Third thing, is that you have to follow the recipe strictly (and on
> the EPW web site there seems to be typos and omissions):
>
> 1) untar the QE tarball:
>
> tar -zxf espresso-4.0.3.tar.gz
>
> 2) move the EPW tarball to the QE top directory produced by step 1
> above, something like this:
>
> mv EPW-3.0.0.tar.gz espresso-4.0.3
>
> 3) untar the EPW tarball you copied/moved in step 2 above,
> something like this:
>
> cd espresso-4.0.3
> tar -zxf EPW-3.0.0.tar.gz
>
> 4) Set up your OpenMPI environment (assuming you are using OpenMPI
> and that it is not installed in a standard location such as /usr/local):
>
>
> [bash/sh]
> export PATH=/your/openmpi/bin:$PATH
> export LD_LIBRARY_PATH=/your/openmpi/lib:$LD_LIBRARY_PATH
>
> [tcsh/csh]
> setenv PATH /your/openmpi/bin:$PATH
> setenv LD_LIBRARY_PATH /your/openmpi/lib:$LD_LIBRARY_PATH
>
> 5) configure espresso-4.0.3, i.e, assuming you already are in the
> espresso-4.0.3, do:
>
> ./configure CC=icc F77=ifort
>
> (assuming you are using Intel compilers, and that you compiled OpenMPI
> with them, if you did
> not, say, if you used gcc and gfortran, use CC=gcc FC=gfortran instead)
>
> 6) Run "make" on the top EPW directory:
>
> cd EPW-3.0.0
> make
>
> When you configure QE it doesn't compile anything.
> It just generates/sets up a bunch of Makefiles in the QE directory tree.
>
> When you do "make" on the EPW-3.0.0 directory the top Makefile just
> says (cd src; make).
> If you look into the "src" subdirectory you will see that the Makefile
> therein points to library and include directories two levels above,
> which means that they are in the *QE* directory tree:
>
> *********
> IFLAGS = -I../../include
> MODFLAGS = -I./ -I../../Modules -I../../iotk/src \
> -I../../PW -I../../PH -I../../PP
> LIBOBJS = ../../flib/ptools.a ../../flib/flib.a \
> ../../clib/clib.a ../../iotk/src/libiotk.a
> W90LIB = ../../W90/libwannier.a
> **********
>
> Hence, if your QE directory is not immediately above your EPW directory
> everything will fail, because the EPW Makefile won't be able to find
> the bits and parts of QE that it needs.
> And this is *exactly what the error message in your first email showed*,
> a bunch of object files that were not found.
>
> ***
>
> Sorry, but I cannot do any better than this.
> I hope this helps,
> Gus Correa
>
> On 09/03/2014 08:59 PM, Elio Physics wrote:
> > Ray and Gus,
> >
> > Thanks a lot for your help. I followed Gus' steps. I still have the same
> > problem for the compilation (I didnt check the libraries part though!).
> > The executables for quantum espresso work pretty fine. I have got them
> > in espresso-4.0.3/bin:
> > dynmat.x iotk iotk_print_kinds.x iotk.x matdyn.x ph.x pw.x q2r.x.
> > The problem are the EPW executables and I dont understand why.
> >
> > Gus do me a favor: can u send me all the EPW executables that you have
> > produced, in the epw.x? I guess this resolves the problem for the moment.
> >
> > Regards
> >
> > ELIO
> >
> > > Date: Wed, 3 Sep 2014 19:45:32 -0400
> > > From: g...@ldeo.columbia.edu
> > > To: us...@open-mpi.org
> > > Subject: Re: [OMPI users] compilation problem with ifort
> > >
> > > Hi Elio
> > >
> > > For what it is worth, I followed the instructions on
> > > the EPW web site, and the program compiled flawlessly.
> > > Sorry, I don't know how to use/run it,
> > > don't have the time to learn it, and won't even try.
> > >
> > > **
> > >
> > > 1) Environment:
> > >
> > > If your MPI/OpenMPI is not installed in a standard location,
> > > you need to setup these environment variables:
> > >
> > > [bash/sh]
> > > export PATH=/your/openmpi/bin:$PATH
> > > export LD_LIBRARY_PATH=/your/openmpi/lib:$LD_LIBRARY_PATH
> > >
> > > [tcsh/csh]
> > > setenv PATH /your/openmpi/bin:$PATH
> > > setenv LD_LIBRARY_PATH /your/openmpi/lib:$LD_LIBRARY_PATH
> > >
> > > **
> > >
> > > 2) Configuring QE:
> > >
> > > In step 2, I separated the final configure step, to set the compilers to
> > > Intel.
> > > I used OpenMPI compiled with intel, hence I
> > > configured QuantumEspresso with Intel compilers:
> > >
> > > ./configure CC=icc FC=ifort
> > >
> > > NOTE: You may need to use tar zxf ... instead of tar xfz ...
> > >
> > > **
> > >
> > > 3) Untar EPW in the correct location
> > >
> > > Step 3 should be as below.
> > > (You need to untar EPW inside the espresso-4.0.3 directory.
> > > Could this have been the problem for you?):
> > >
> > >
> > > cp EPW-3.0.0.tar.gz espresso-4.0.3/
> > > cd espresso-4.0.3/
> > > tar zxf EPW-3.0.0.tar.gz
> > >
> > > **
> > >
> > > 4) Run make to compile EPW
> > >
> > > The compilation in step 4 takes a while, is long, but works fine,
> > > and produces the epw.x executable as expected.
> > >
> > > **
> > >
> > > 5) Old version issue, perhaps?
> > >
> > > Also, you said you "installed the older version of quantum espresso".
> > > Could this have been the problem (older version)?
> > > Did you try the latest QE (4.0.3), and the latest EPW (3.0.0),
> > > as per the recipe on the EPW web site?
> > >
> > > http://epw.org.uk/Main/DownloadAndInstall
> > >
> > > **
> > >
> > > I hope this helps,
> > > Gus Correa
> > >
> > >
> > >
> > >
> > > On 09/03/2014 06:48 PM, Elio Physics wrote:
> > > > I have already done all of the steps you mentioned. I have
> > installed the
> > > > older version of quantum espresso, configured it and followed all the
> > > > steps on the EPW website when I got that error in the last steo; In
> > fact
> > > > I do have the latest version of quantum espresso but since I work with
> > > > electron phonon and EPW seemed really promising and less time
> > consuming,
> > > > I decided to give it a try.
> > > >
> > > > The reason I have asked my question in this forum because once I had a
> > > > similar "compiler" issue (not the same as this one) and when i asked on
> > > > the Quantum Espresso (QE) website, one of the answers was, this is not
> > > > the right since this is a compiler problem not a QE issue so I was
> > > > really trying to avoid such answers.
> > > >
> > > > Anyhow, I guess you are absolutely right. I will try to e-mail the EPW
> > > > people and explain the situation; after all they should be able to
> > help.
> > > > Thanks for your advice and time.
> > > >
> > > > ELIO MOUJAESS
> > > > University of Rondonia
> > > > Brasil
> > > >
> > > > > Date: Wed, 3 Sep 2014 18:19:25 -0400
> > > > > From: g...@ldeo.columbia.edu
> > > > > To: us...@open-mpi.org
> > > > > Subject: Re: [OMPI users] compilation problem with ifort
> > > > >
> > > > > It is hard to tell why, but the object files (yes a2f.o, etc)
> > > > > seem not to have been compiled from the corresponding source files
> > > > > (a2f.f90 or similar).
> > > > >
> > > > > In general the executable (your epw.x) is compiled only after all
> > > > > the pre-requisite object files (the .o) and modules (the .mod)
> > > > > have been compiled already.
> > > > > In many cases there is not only one Makefile, but a chain/tree of
> > > > > them, to compile the code in the source directory tree (under src).
> > > > >
> > > > > Also, it is a bit awkward that you don't seem to
> > > > > have configured anything,
> > > > > i.e., telling where MPI was installed, etc,
> > > > > but that may just not be in your email.
> > > > >
> > > > > Phonons is not my league, just trying to help, but afraid I may
> > > > > not take you in the right direction.
> > > > >
> > > > > Did you do the installation as per the EPW web site? (I just
> > found it):
> > > > > http://epw.org.uk/Main/DownloadAndInstall
> > > > > It seems to require QuantumExpresso.
> > > > > Did you get it, configure it, etc?
> > > > >
> > > > > Do they have a mailing list or bulletin board where you could get
> > > > > specific help for their software?
> > > > > (Either on EPW or on QuantumExpresso (which seems to be required):
> > > > > http://www.quantum-espresso.org/)
> > > > > That would probably be the right forum to ask your questions.
> > > > >
> > > > > My two cents,
> > > > > Gus Correa
> > > > >
> > > > >
> > > > > On 09/03/2014 05:51 PM, Elio Physics wrote:
> > > > > > This was the first error yes. What do you mean other files are
> > missing?
> > > > > > Do you mean the atom.o, basic_algebra_routines.o.......? Well
> > the f90
> > > > > > files present in the src subdirectory start from a2f.90
> > > > > > , allocate_epwq.o,...and so on... I am not also sure why there
> > is that
> > > > > > slash "\" just before the "a2f.o".... Is there a way to know
> > what is
> > > > > > going on? I mean what are the first steps?
> > > > > >
> > > > > > Thank you
> > > > > >
> > > > > > ELIO MOUJAES
> > > > > > Univeristy of Rondonia
> > > > > > Brazil
> > > > > >
> > > > > > > Date: Wed, 3 Sep 2014 17:43:44 -0400
> > > > > > > From: g...@ldeo.columbia.edu
> > > > > > > To: us...@open-mpi.org
> > > > > > > Subject: Re: [OMPI users] compilation problem with ifort
> > > > > > >
> > > > > > > Was the error that you listed the *first* error?
> > > > > > >
> > > > > > > Apparently various object files are missing from the
> > > > > > > ../../Modules/ directory, and were not compiled,
> > > > > > > suggesting something is amiss even before the
> > > > > > > compilation of the executable (epw.x).
> > > > > > >
> > > > > > > On 09/03/2014 05:20 PM, Elio Physics wrote:
> > > > > > > > Dear all,
> > > > > > > >
> > > > > > > > I am really a beginner in Fortran and Linux. I was trying to
> > > > compile a
> > > > > > > > software (EPW). Everything was going fine (or maybe this is
> > what I
> > > > > > think):
> > > > > > > >
> > > > > > > > mpif90 -o epw.x ../../Modules/atom.o
> > > > > > > > ../../Modules/basic_algebra_routines.o
> > ../../Modules/cell_base.o
> > > > > > > > ../../Modules/check_stop.o ../../Modules/clocks.o
> > > > > > > > ../../Modules/constraints_module.o
> > ../../Modules/control_flags.o
> > > > > > > > ../../Modules/descriptors.o ../../Modules/dspev_drv.o
> > > > > > > > ../../Modules/electrons_base.o ../../Modules/error_handler.o
> > > > > > > > ../../Modules/exc_t.o ../../Modules/fft_base.o
> > > > > > > > ../../Modules/fft_parallel.o ../../Modules/fft_scalar.o
> > > > > > > > ../../Modules/fft_types.o ../../Modules/functionals.o
> > > > > > > > ../../Modules/input_parameters.o ../../Modules/io_files.o
> > > > > > > > ../../Modules/io_global.o ../../Modules/ions_base.o
> > > > > > ../../Modules/kind.o
> > > > > > > > ../../Modules/metagga.o
> > > > > > > > ..................................................\ a2f.o
> > > > > > > > allocate_epwq.o bcast_epw_input.o broyden.o close_epw.o
> > > > constants_epw.o
> > > > > > > > create_mesh.o create_mesh_mp.o createkmap.o dasmio.o
> > > > deallocate_epw.o
> > > > > > > > deallocate_eliashberg.o distribution.o dmebloch2wan.o
> > > > dmewan2bloch.o
> > > > > > > > dvanqq2.o dvqpsi_us3.o dvqpsi_us_only3.o dynbloch2wan.o
> > > > dynwan2bloch.o
> > > > > > > > eliashberg.o
> > > > > > > >
> > > > > > > > Then I get the following error:
> > > > > > > > ifort: error #10236: File not found: 'a2f.o'
> > > > > > > > ifort: error #10236: File not found: 'allocate_epwq.o'
> > > > > > > > ifort: error #10236: File not found: 'bcast_epw_input.o'
> > > > > > > > ifort: error #10236: File not found: 'broyden.o'
> > > > > > > > ifort: error #10236: File not found: 'close_epw.o'
> > > > > > > > ifort: error #10236: File not found: 'constants_epw.o'
> > > > > > > > ifort: error #10236: File not found: 'create_mesh.o'
> > > > > > > > ifort: error #10236: File not found: 'create_mesh_mp.o'
> > > > > > > > ifort: error #10236: File not found: 'createkmap.o'
> > > > > > > > ifort: error #10236: File not found: 'dasmio.o'
> > > > > > > > ifort: error #10236: File not found: 'deallocate_epw.o'
> > > > > > > > ifort: error #10236: File not found: 'deallocate_eliashberg.o'
> > > > > > > > ifort: error #10236: File not found: 'distribution.o'
> > > > > > > > ifort: error #10236: File not found: 'dmebloch2wan.o'
> > > > > > > > ifort: error #10236: File not found: 'dmewan2bloch.o'
> > > > > > > > ifort: error #10236: File not found: 'dvanqq2.o'
> > > > > > > > ifort: error #10236: File not found: 'dvqpsi_us3.o'
> > > > > > > > ifort: error #10236: File not found: 'dvqpsi_us_only3.o'
> > > > > > > > ifort: error #10236: File not found: 'dynbloch2wan.o'
> > > > > > > > ifort: error #10236: File not found: 'dynwan2bloch.o'
> > > > > > > > ifort: error #10236: File not found: 'eliashberg.o'
> > > > > > > > ifort: error #10236: File not found: 'eliashbergcom.
> > > > > > > > make[1]: *** [epw] Error 1
> > > > > > > > make[1]: Leaving directory
> > > > > > > > `/home_cluster/fis718/eliemouj/espresso-4.0.3/EPW-3.0.0/src'
> > > > > > > > make: *** [epw] Error 2
> > > > > > > >
> > > > > > > > I reckon that there is an error in the Makefile. However the
> > > > Makefile
> > > > > > > > content is just:
> > > > > > > > "default: epw
> > > > > > > >
> > > > > > > > all: epw
> > > > > > > >
> > > > > > > > epw:
> > > > > > > > (cd src ; make )
> > > > > > > > (cd bin ; ln -fs ../src/epw.x . )
> > > > > > > >
> > > > > > > > clean:
> > > > > > > > cd src ; rm -f *.o *.mod *.F90 *~
> > > > > > > >
> > > > > > > > release:
> > > > > > > > cd ../ ; cp -r EPW EPW-release; cd EPW-release ; \
> > > > > > > > rm -f src/*.o src/*.mod src/*.F90 src/*~ ; \
> > > > > > > > rm bin/*.x ; \
> > > > > > > > rm -rf examples/*/epw/out/* examples/*/epw/tmp/* \
> > > > > > > > examples/*/phonons/out/* examples/*/phonons/tmp/* \
> > > > > > > > examples/*/phonons/save/* ; \
> > > > > > > > rm -rf .svn */.svn */*/*.svn */*/*/*.svn */*/*/*/*.svn
> > > > > > > > cd .. ; tar cfz EPW/EPW-release.tgz EPW-release ; \
> > > > > > > > rm -rf EPW-release ; cd EPW "
> > > > > > > >
> > > > > > > > Please can anyone help me and guide me how to fix this error
> > > > step by
> > > > > > > > step as I am no FOrtran or Linux professional
> > > > > > > >
> > > > > > > > Regards
> > > > > > > >
> > > > > > > > ELIO MOUJAES
> > > > > > > > University of Rondonia
> > > > > > > > Brazil
> > > > > > > >
> > > > > > > >
> > > > > > > >
> > > > > > > >
> > > > > > > >
> > > > > > > >
> > > > > > > > _______________________________________________
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> > > > > > > > Link to this post:
> > > > > > http://www.open-mpi.org/community/lists/users/2014/09/25253.php
> > > > > > > >
> > > > > > >
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