[Pw_forum] Redhat linux PCs ESPRESSO compilation

[Miriam Marques]

  Dear PWSCF users,

  I have also tried to compile ESPRESSO with g95, but it is also unable
  to detect the internal FFTW library. In the make.sys the line FFT_LIBS is
empty as well as the line corresponding to the pgplot libraries and MPI_LIBS.
  I was trying to install a fftw-2.1.5 library (I downloaded it from  
http://www.fftw.org), but I do not know if it is suitable for Redhat  
linux
Writing locate, linux is unable to detect it.

Executing make pw, the following error appears:

In file path_io_routines.F90:430

              CALL spline_interpolation( pos,      1, nim, nim_inp )
                   1
Error: Cannot CALL procedure 'spline_interpolation' that returns a type at (1)
In file path_io_routines.F90:431

              CALL spline_interpolation( pes,      1, nim, nim_inp )
                   1
Error: Cannot CALL procedure 'spline_interpolation' that returns a type at (1)
In file path_io_routines.F90:432

              CALL spline_interpolation( grad_pes, 1, nim, nim_inp )
                   1
Error: Cannot CALL procedure 'spline_interpolation' that returns a type at (1)
In file path_io_routines.F90:436

                 CALL spline_interpolation( posold, 1, nim, nim_inp )
                      1
Error: Cannot CALL procedure 'spline_interpolation' that returns a type at (1)
make[1]: *** [path_io_routines.o] Error 1
make[1]: Leaving directory `/phys/linux/mmarques/espresso-3.2/Modules'
make: *** [mods] Error 2

And, including the external library, the same problem remains.

Thank you very much,

Miriam.


Quoting Paolo Giannozzi <giannozz at nest.sns.it>:

>
> On May 11, 2007, at 17:11 , Miriam Marques wrote:
>
>> I am using the NagWare f95 compiler (but I have also tried with the  
>>  gfortran compiler).
>
> gfortran doesn't work (or at least it didn't the last time I tried).  
>  If you do
> not manage to have NagWare f95 working, try g95.
>
>> When I write ./configure it seems to work, but it is unable to   
>> detect FFTW libraries.
>
> FFTW v.3 are not detected by configure. If nothing is found, the internal
> library is used. I never observed any significant speedup from external
> fftw libraries.
>>
>> f95 -O -D__FFTW -D__USE_INTERNAL_FFTW -I../include  -I./    
>> -I../Modules -I../iotk/src -I../PW  -I../PH  -I../CPV -c   
>> iotk_base.F90 -o iotk_base.o
>> Error: iotk_base.F90, line 1: syntax error
>>       detected at end of file
>> ***Malformed statement
>
> an empty or bad file has been created by the previous failed attempt.
> "make clean" first
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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