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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> > > >
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