[Pw_forum] Problems in gipaw EFG calculations

[Paolo Giannozzi]

On Sun, 2015-03-08 at 22:49 +0100, Carlo Nervi wrote:

> Anyone know whether the -D__FFTW3 flag is incompatible with
> fftw-3.3.4?

it shouldn't, as long as the interface of FFTW v.3 hasn't changed
in recent versions

> pw.x seems to run ok.
> if I compile with the -D__FFTW flag (i.e. without FFTW3), efg runs
> okay.

funny problem, unfortunately hard to pinpoint. There is nothing special
in the fft call in "get_smooth_density": it's the same call that works 
in pw.x. Just in case: try to replace the automatic array
  complex(dp) :: psic(dffts%nnr)
with an allocatable array. Sometimes large automatic arrays fill the
stack and cause strange crash.

Paolo
> 
> Here is the output of the gipaw.x version with FFTW3
> :
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
> 
> 
> Backtrace for this error:
> #0  0x2B60E935E78F
> #1  0x2B60E935ED84
> #2  0x2B60E9FFDE6F
> #3  0x969808 in n1bv_9 at n1bv_9.c:0
> #4  0x9CEA57 in apply at direct.c:0
> #5  0x9CB476 in apply_dit at ct.c:0
> #6  0x895ECD in apply at vrank-geq1.c:0
> #7  0x9CAE17 in apply at buffered.c:0
> #8  0x895A16 in apply at rank-geq2.c:0
> #9  0x895ECD in apply at vrank-geq1.c:0
> #10  0x6B7DE2 in __fft_scalar_MOD_cft_2xy
> #11  0x6B3864 in __fft_parallel_MOD_tg_cft3s
> #12  0x6B14A3 in invfft_x_
> #13  0x49899B in get_smooth_density_
> #14  0x499292 in efg_
> #15  0x44EBD4 in MAIN__ at gipaw_main.f90:0
> 
> 
> [1]+  Segmentation fault      gipaw.x -in quartz-efg.in >
> quartz-efg.out
> 
> 
> Thankx,
>   Carlo
> 
> 
> -- 
> ------------------------------------------------------------
> Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
> Fax: +39 0116707855      -      Dipartimento di Chimica, via
> P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222