[QE-users] Installation error With iFort QE v6.4.1 on macOS

2019-08-09 Thread Will DeBenedetti 
All,

I am attempting to compile Quantum Espresso v6.4.1 against MPICH and the iFort 
Intel Fortan compiler suite and am running into an odd error that I have not 
seen before, I am pasting a truncated undefined symbol error below. I am also 
listing my machine info and compiler info.

System Info:
Macbook Pro 11,2
OS:Macintosh OS X
OSVERSION:10.14.5
Darwin 
dhcp-ccc-6847.redrover.cornell.edu 
18.6.0 Darwin Kernel Version 18.6.0: Thu Apr 25 23:16:27 PDT 2019; 
root:xnu-4903.261.4~2/RELEASE_X86_64 x86_64
Intel(R) Core(TM) i7-4750HQ CPU @ 2.00GHz

Intel Compiler
Intel compilers_and_libraries_2019.4.233

The output from the command $make PW is below:


Compiler:compilers_and_libraries_2019.4.233
Undefined symbols for architecture x86_64:
  "_dfti_commit_descriptor_external", referenced from:
  _fft_scalar_dfti_mp_cft_1z_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cft_2xy_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cfft3d_ in libqefft.a(fft_scalar.DFTI.o)
  "_dfti_compute_backward_z", referenced from:
  _fft_scalar_dfti_mp_cft_2xy_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cfft3d_ in libqefft.a(fft_scalar.DFTI.o)
  "_dfti_compute_backward_zz", referenced from:
  _fft_scalar_dfti_mp_cft_1z_ in libqefft.a(fft_scalar.DFTI.o)
  "_dfti_compute_forward_z", referenced from:
  _fft_scalar_dfti_mp_cft_2xy_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cfft3d_ in libqefft.a(fft_scalar.DFTI.o)
  "_dfti_compute_forward_zz", referenced from:
  _fft_scalar_dfti_mp_cft_1z_ in libqefft.a(fft_scalar.DFTI.o)
  "_dfti_create_descriptor_1d", referenced from:
  _fft_scalar_dfti_mp_cft_1z_ in libqefft.a(fft_scalar.DFTI.o)
  "_dfti_create_descriptor_highd", referenced from:
  _fft_scalar_dfti_mp_cft_2xy_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cfft3d_ in libqefft.a(fft_scalar.DFTI.o)
  "_dfti_free_descriptor_external", referenced from:
  _fft_scalar_dfti_mp_cft_1z_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cft_2xy_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cfft3d_ in libqefft.a(fft_scalar.DFTI.o)
  "_dfti_set_value_dblval", referenced from:
  _fft_scalar_dfti_mp_cft_1z_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cft_2xy_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cfft3d_ in libqefft.a(fft_scalar.DFTI.o)
  "_dfti_set_value_intval", referenced from:
  _fft_scalar_dfti_mp_cft_1z_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cft_2xy_ in libqefft.a(fft_scalar.DFTI.o)
  _fft_scalar_dfti_mp_cfft3d_ in libqefft.a(fft_scalar.DFTI.o)
ld: symbol(s) not found for architecture x86_64
make[2]: *** [pw.x] Error 1
make[1]: *** [pw] Error 1
make: *** [pw] Error 1

I will note that I receive a very similar message when attempting to compile 
VASP against the same compiler suite, although this message is returned from 
the file: fftw3xf.lst

All of my Paths are set to the correct libraries etc

Many thanks,

Will DeBenedetti
Cornell University
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Re: [QE-users] reading and writing of the binary wfc files

2019-08-09 Thread Christoph Wolf 
Dear Paolo,

grazie mille!

Chris

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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Re: [QE-users] reading and writing of the binary wfc files

2019-08-09 Thread Paolo Giannozzi 
Yes, you got it right. I/O is made awkward by the need to collect the
distributed pieces of Kohn-Sham orbitals to a single processor in a
well-defined order, and vice versa when reading. It's a big mess but it is
well hidden inside "mergewf".

Paolo

On Thu, Aug 8, 2019 at 5:52 PM Christoph Wolf 
wrote:

> Dear all,
>
> This might be a silly question but since the codebase of PWSCF is all but
> small I wanted to make sure that the wave function binary IO is handled by
> io_base.f90 lines 101 ff in the current version.
>
>  OPEN ( UNIT = iuni, FILE = TRIM(filename)//'.dat', &
>   FORM='unformatted', STATUS = 'unknown' )
>  WRITE(iuni) ik, xk, ispin, gamma_only, scalef
>  WRITE(iuni) ngw, igwx, npol, nbnd
>
> then further down
> CALL mergewf( wfc(:,j), wtmp, ngwl, igl, me_in_group, &
>  nproc_in_group, root_in_group, intra_group_comm )
>
> where mergewf takes care of the different processors when wfc_collect is
> True
>
>   SUBROUTINE mergewf ( pw, pwt, ngwl, ig_l2g, mpime, nproc, root, comm
> )
>
> ! ... This subroutine merges the pieces of a wave functions (pw) splitted
> across
> ! ... processors into a total wave function (pwt) containing al the
> components
> ! ... in a pre-defined order (the same as if only one processor is used)
>
> Did I get this right?
>
> Thanks for your help!
> Chris
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
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> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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-- 
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
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