[Pw_forum] Compilation error

[Guido Roma]

On Tue, 2004-05-04 at 16:09, BOUYER Frédéric 153746 wrote:
> Hello Everybody,
> 
> I am a very new user of PWscf and would try to compile on our NEC machine.
> 
> After making some changes in the make.sys file, the compilation starts as
> expected, but after some minutes, the compilation stops with the following
> errors (see below).

Hello,

As far as I know there's one thing that you should do in order to
crosscompile the last version of PWSCF (2.0.2) for NEC:
change CC to CCLOCAL in install/Makefile

then, after ./configure.old sxcross, it should work out of the box.

But I see that you're using jmfft, this means that you're probably using
a previous version (1.3.0?). In that case you can probably solve your
problems by adding to pwtools/Makefile the following lines:

../Modules/recvec.o \
../Modules/control_flags.o \
../Modules/parallel_include.o \
../Modules/shmem_include.o \
../Modules/fft_types.o

A remark: jmfft is slower than NEC ASL libraries for FFT; but if you use
ASL you have to be careful, because some versions of ASL contain a
routine (zfc3cl) which is bugged; in that case PWSCF can give wrong
results.
A workaround is to substitute (in PW/cft_3.f90) this routine by
My_zfc3cl here below.
Best regards,

Guido Roma

_____________________________________________________________________
subroutine My_zfc3cl(f1,nr1,nr2,nr3,nrz1,nrz2,nrz3,ierr)
  use kinds, only : DP
  complex(kind=DP), dimension(nrz1,nrz2,nrz3) :: f1
                                                                                                          
  f1(1:nrz1,1:nrz2,nr3+1:nrz3) = cmplx(0.0,0.0)
  f1(1:nrz1,nr2+1:nrz2,1:nrz3) = cmplx(0.0,0.0)
  f1(nr1+1:nrz1,1:nrz2,1:nrz3) = cmplx(0.0,0.0)
                                                                                                          
  ierr=0
end subroutine My_zfc3cl
______________________________________________________________________                                                                                                          




> 
> Could anyone help me to find what is wrong ?
> 
> Many thanks in advance.
> 
> Best regards,
> 
> Frédéric Bouyer
> ___________________________________________________________________________
> 
> sxf90 -o q2r.x q2r.o rigid.o ../PW/pwcom.o ../PW/cft_3.o .../PW/checksym.o
> .../PW/coset.o ../PW/cryst_to_car.o ../PW/cubicsym.o ../PW/dsum.o
> .../PW/eqvect.o ../PW/error.o ../PW/error_handler.o ../PW/hexsym.o
> .../PW/invmat.o ../PW/irrek.o ../PW/kpoint_grid.o ../PW/mode_group.o
> .../PW/multable.o ../PW/random.o ../PW/sgam_at.o ../PW/sgam_ph.o
> .../PW/sgama.o ../PW/smallg_q.o ../PW/supercell.o ../PW/trnvecc.o
> .../PW/wsweight.o ../Modules/basic_algebra_routines.o .../Modules/constants.o
> .../Modules/io_global.o ../Modules/io_files.o ../Modules/fft_scalar.o
> .../Modules/formats.o ../Modules/kind.o ../Modules/mp.o
> .../Modules/mp_global.o ../Modules/parameters.o ../Modules/parser.o
> .../Modules/splinelib.o  -float0 -P stack -sx6 -g  -Wf" -init stack=zero
> heap=zero" /home/bouyer/PWSCF/flib/ptools.a /home/bouyer/PWSCF/flib/flib.a
> /home/bouyer/PWSCF/clib/clib.a -p -Wl" -f zero " -llapack -lblas
> -L/home/bouyer/JMFFT-7.2/ -ljmfft
> undefined                       first referenced
>  symbol                             in file
> reciprocal_vectors_                 ../PW/pwcom.o
> control_flags_                      ../PW/pwcom.o
> fft_types_                          ../PW/pwcom.o
> parallel_include_                   ../Modules/mp.o
> shmem_include_                      ../Modules/mp_global.o
> sxld fatal: symbol referencing errors. no output written to file q2r.x.
> 
> ____________________________________________________________________________
> _
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum