[Pw_forum] compiling QE: fftw problems

Tue Jan 19 20:04:15 CET 2016

As far as I know, QE uses quite standard MPI calls that work on any
reasonable version of MPI. The MPI release you have dates back to 2010.
Maybe you should inquire with your system administrator.

Paolo

On Tue, Jan 19, 2016 at 6:03 PM, Denis E. Zavelev <metalian at mail.ru> wrote:

> Hello Filippo!
>
> Thanks for your quick response.
> I use MVAPICH-1.2rc1, it's the only available MPI on JSC cluster and I am
> not allowed to use any other MPI implementations.
> I've sent you the files you asked.
>
>
> Среда, 20 января 2016, 0:45 +08:00 от Filippo SPIGA <
> filippo.spiga at quantum-espresso.org>:
>
>
> Dear Denis,
>
> are you using OpenMPI or Intel MPI?
>
> If Open MPI, try also
>
> ./configure MPIF90=mpiifort ...
>
>
> If Intel MPI (I assume this is your case), try instead
>
> ./configure MPIF90=mpiifort ... --with-scalapack=intel
>
>
> In the meanwhile please send me personally (not to the mailing-list!) to
> my email the "install/config.log" file and your make.sys.
>
> Regards
>
> --
> Mr. Filippo SPIGA, M.Sc.
> Quantum ESPRESSO Foundation
> http://www.quantum-espresso.org ~ skype: filippo.spiga
>
> *****
> Disclaimer: "Please note this message and any attachments are CONFIDENTIAL
> and may be privileged or otherwise protected from disclosure. The contents
> are not to be disclosed to anyone other than the addressee. Unauthorized
> recipients are requested to preserve this confidentiality and to advise the
> sender immediately of any error in transmission."
>
> On Jan 20, 2016, at 12:20 AM, Denis E. Zavelev <metalian at mail.ru
> <https://e.mail.ru/compose?To=metalian@mail.ru>> wrote:
> > Hello!
> >
> > I am trying to compile QE on JSC RAS cluster. As I have user
> permissions, I can install any programs only locally.
> > Cluster works under Linux. We have intel compilers (mpif90, icc, ifort)
> and MKL installed on cluster. No FFTW libraries are installed though even
> MKL ones (I have to build them locally).
> >
> > I've downloaded espresso 5.3.0 from the site.
> > Configure script finished successfully. But then I got 2 warnings and
> subsequent error message when compiling internal FFT.
> >
> > I decided to use some other FFT libs.
> > So I've downloaded FFTW3 from its site, successfully built, tested and
> installed it. But the same error message.
> >
> > Libraries found by configure script:
> > BLAS_LIBS= -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
> > LAPACK_LIBS=
> > SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
> > FFT_LIBS= -lfftw3
> >
> > Here's the output:
> >
> > ============================
> > bash-3.2$ make pw
> > make: Warning: File `make.sys' has modification time 0.47 s in the future
> > test -d bin || mkdir bin
> > ( cd FFTXlib ; make TLDEPS= all || exit 1 )
> > make[1]: Entering directory
> `/nethome/metalian/espresso/espresso-5.3.0/FFTXlib'
> > make[1]: Warning: File `../make.sys' has modification time 0.46 s in the
> future
> > mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0
> -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
> -I../include -I../iotk/src -I. -c fft_types.f90
> > mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0
> -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
> -I../include -I../iotk/src -I. -c scatter_mod.f90
> > icc -O3 -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK -I../include
> -c fftw.c
> > fftw.c(27449): warning #188: enumerated type mixed with another type
> > EXPECT_INT(dir);
> > ^
> >
> > fftw.c(27450): warning #188: enumerated type mixed with another type
> > EXPECT_INT(type);
> > ^
> >
> > mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0
> -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
> -I../include -I../iotk/src -I. -c fft_scalar.f90
> > mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0
> -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
> -I../include -I../iotk/src -I. -c fft_parallel.f90
> > mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0
> -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
> -I../include -I../iotk/src -I. -c fft_smallbox.f90
> > mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0
> -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
> -I../include -I../iotk/src -I. -c fft_interfaces.f90
> > mpif90 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0
> -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
> -I../include -I../iotk/src -I. -c stick_base.f90
> > stick_base.f90(169): error #6404: This name does not have a type, and
> must have an explicit type. [MPI_IN_PLACE]
> > CALL MPI_ALLREDUCE(MPI_IN_PLACE, st, SIZE(st), MPI_INTEGER, MPI_SUM,
> comm, ierr)
> > -----------------------------^
> > compilation aborted for stick_base.f90 (code 1)
> > make[1]: *** [stick_base.o] Error 1
> > make[1]: Leaving directory
> `/nethome/metalian/espresso/espresso-5.3.0/FFTXlib'
> > make: *** [libfft] Error 1
> > ============================
> >
> > I've also tries espresso 5.2.1. Configure works the same way, but
> compilation also fails though not so fast, it ends on the following:
> >
> > fft_scalar.f90(69): #error: can't find include file: fftw3.f
> > make[1]: *** [fft_scalar.o] Error 1
> > make[1]: Leaving directory
> `/nethome/metalian/espresso/espresso-5.2.1/Modules'
> > make: *** [mods] Error 1
> >
> > This is strange because
> > -sh-3.2$ ls /nethome/metalian/soft/include/
> > fftw3.f fftw3.f03 fftw3.h fftw3l.f03 fftw3q.f03
> >
> > -sh-3.2$ export
> > export C_INCLUDE_PATH="/nethome/metalian/soft/include"
> > export
> INCLUDE="/nethome/metalian/soft/include:/opt/intel/composerxe-2011.3.174/mkl/include:/opt/intel/composerxe-2011.3.174/mkl/include"
> >
> > [I've mentioned only environment variables dealing with including]
> >
> >
> > So what am I doing wrong?
> > Are there any experienced users of Quantum Expresso on JSC cluster?
> >
> >
> >
> > Best regards,
> > Denis E. Zavelev
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <https://e.mail.ru/compose?To=Pw_forum@pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> Best regards,
> Denis E. Zavelev
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160119/025a1d85/attachment.html>