Hello Gus, Thanks once again for your help and guidance. I just want to let you know that I was able to resolve the problem; I actually changed the locations of the libraries before configuring; for example I set: BLAS_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_coreLAPACK_LIBS = /opt/intel/Compiler/11.1/069/mkl/lib/em64t/libmkl_lapack95_lp64.aFFT_LIBS=-L/opt/scilibs/FFTW/fftw-3.2.1_Bull.9005/lib -lfftw3 and also to link espresso libs with the plugins, i added the following line: TOPDIR=/home_cluster/fis718/...../espresso-4.0.3/ The compilation went with no errors and epw.x was produced.. Once again, thanks for your support and help. Regards 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 > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > _______________________________________________ > > > > > > > > users mailing list > > > > > > > > us...@open-mpi.org > > > > > > > > Subscription: > > http://www.open-mpi.org/mailman/listinfo.cgi/users > > > > > > > > Link to this post: > > > > > > http://www.open-mpi.org/community/lists/users/2014/09/25253.php > > > > > > > > > > > > > > > > > > > > > > _______________________________________________ > > > > > > > users mailing list > > > > > > > us...@open-mpi.org > > > > > > > Subscription: http://www.open-mpi.org/mailman/listinfo.cgi/users > > > > > > > Link to this post: > > > > > > http://www.open-mpi.org/community/lists/users/2014/09/25254.php > > > > > > > > > > > > > > > > > > _______________________________________________ > > > > > > users mailing list > > > > > > us...@open-mpi.org > > > > > > Subscription: http://www.open-mpi.org/mailman/listinfo.cgi/users > > > > > > Link to this post: > > > > http://www.open-mpi.org/community/lists/users/2014/09/25255.php > > > > > > > > > > > > > > > > _______________________________________________ > > > > > users mailing list > > > > > us...@open-mpi.org > > > > > Subscription: http://www.open-mpi.org/mailman/listinfo.cgi/users > > > > > Link to this post: > > > > http://www.open-mpi.org/community/lists/users/2014/09/25256.php > > > > > > > > > > > > _______________________________________________ > > > > users mailing list > > > > us...@open-mpi.org > > > > Subscription: http://www.open-mpi.org/mailman/listinfo.cgi/users > > > > Link to this post: > > http://www.open-mpi.org/community/lists/users/2014/09/25257.php > > > > > > > > > > _______________________________________________ > > > users mailing list > > > us...@open-mpi.org > > > Subscription: http://www.open-mpi.org/mailman/listinfo.cgi/users > > > Link to this post: > > http://www.open-mpi.org/community/lists/users/2014/09/25260.php > > > > > > _______________________________________________ > > users mailing list > > us...@open-mpi.org > > Subscription: http://www.open-mpi.org/mailman/listinfo.cgi/users > > Link to this post: > > http://www.open-mpi.org/community/lists/users/2014/09/25262.php > > > > _______________________________________________ > users mailing list > us...@open-mpi.org > Subscription: http://www.open-mpi.org/mailman/listinfo.cgi/users > Link to this post: > http://www.open-mpi.org/community/lists/users/2014/09/25271.php
