[Q-e-developers] Compiling error on Cray XE6 (UNCLASSIFIED)

[Filippo Spiga]

Dear Miller,

I do not see a any reasonable reason to compile QE using Intel compiler on a CRAY, the PGI compiler (usually the default) works. Moreover it is weird that mpif90 is called because CRAY systems the correct FORTRAN compiler is always "ftn" (that is actually a wrapper to whatever compiler is selected through the modules loaded). Anyway, I am currently using the CRAY XE6 installed at CSCS in Switzerland (MonteRosa) and I simply use the PGI compiler and the default CRAY LibSci. Basically after every login in the system and I  digit:

$ module load pgi

and the environment is perfectly set up. So by running the configure in this way:

$ ./configure --enable-openmp --enable-parallel --with-scalapack ARCH=crayxt

plus manually adding to DFLAGS (inside make.sys) "-D__IOTK_WORKAROUND1" (very important step if you are using PGI version >= 12.x), I can compile QE-5.0 using PGI and CRAY LibSci (ScaLAPACK is automatically detected) without any problem.

If the configure fails for some weird reasons (even if you specified ARCH=crayxt) please send to us the config.log so we can fix the problem.

Cheers,
F.


On Aug 16, 2012, at 12:10 AM, "Miller, MJ ERDC-RDE-ITL-MS Contractor" <MJ.Miller at erdc.dren.mil> wrote:

> Classification: UNCLASSIFIED
> Caveats: FOUO
> 
> QE:
>  
> I’m trying to troubleshoot a compilation problem on our Cray XE6. The code seems to compile following the instructions given in the README, but fails to link with the MPI libraries as far as I can see. We are getting undefined reference errors that seem to indicate at least a library path problem, but may be more involved. Our efforts thus far have included setting environment variables as described in the README file, and swapping compiler and open_mpi versions. Here is a excerpt from the compile log where things start to go wrong. Please take a look and reply if you can help us.
>  
> make[2]: Entering directory `/work/mjmiller/espresso-5.0--htakephi/PW/src'
> test -n "" && ( cd ../.. ; make -w  || exit 1) || :
> mpif90 -static-intel  -openmp -o pw.x \
>            pwscf.o  libpw.a ../../Modules/libqemod.a ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64   -lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core
> /opt/intel/Compiler/11.1/056/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(igesd2d_.o): In function `igesd2d_':
> _igesd2d_.c:(.text+0x40): undefined reference to `ompi_mpi_int'
> _igesd2d_.c:(.text+0x99): undefined reference to `ompi_mpi_byte'
> /opt/intel/Compiler/11.1/056/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(sgesd2d_.o): In function `sgesd2d_':
> _sgesd2d_.c:(.text+0x40): undefined reference to `ompi_mpi_float'
> _sgesd2d_.c:(.text+0x99): undefined reference to `ompi_mpi_byte'
> /opt/intel/Compiler/11.1/056/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(dgesd2d_.o): In function `dsendrecv_':
> _dgesd2d_.c:(.text+0x8e): undefined reference to `ompi_mpi_double'
> _dgesd2d_.c:(.text+0xab): undefined reference to `ompi_mpi_double'
> _dgesd2d_.c:(.text+0x101): undefined reference to `ompi_mpi_double'
> _dgesd2d_.c:(.text+0x125): undefined reference to `ompi_mpi_double'
> /opt/intel/Compiler/11.1/056/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(dgesd2d_.o): In function `dgesd2d_':
> _dgesd2d_.c:(.text+0x21a): undefined reference to `ompi_mpi_double'
> _dgesd2d_.c:(.text+0x273): undefined reference to `ompi_mpi_byte'
> /opt/intel/Compiler/11.1/056/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(cgesd2d_.o): In function `cgesd2d_':
> _cgesd2d_.c:(.text+0x99): undefined reference to `ompi_mpi_byte'
> /opt/intel/Compiler/11.1/056/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(zgesd2d_.o): In function `zgesd2d_':
> _zgesd2d_.c:(.text+0x99): undefined reference to `ompi_mpi_byte'
> /opt/intel/Compiler/11.1/056/mkl/lib/em64t/libmkl_blacs_openmpi_lp64.a(strsd2d_.o):

--
Mr. Filippo SPIGA, M.Sc., Ph.D. Candidate 
CADMOS - Chair of Numerical Algorithms and HPC (ANCHP)
École Polytechnique Fédérale de Lausanne (EPFL)
http://anchp.epfl.ch ~ http://filippospiga.me ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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