[Pw_forum] dfti error in cg minimization (cp.x)

[Paolo Giannozzi]

Please provide an example that can be run

Paolo

On Thu, Jul 7, 2016 at 11:33 PM, Sencer Selcuk <sselcuk at princeton.edu> wrote:
> Dear all,
>
> I am trying to use 'cg' for electronic minimization in cp.x (version 5.4.0).
> I have these in the &electrons section of my input file:
>
> electron_dynamics = 'cg'
> tcg                             = .TRUE.
> orthogonalization   = 'Gram-Schmidt'
> passop                      = 0.1
>
>
> However, the program dies after saying "PERFORMING CONJUGATE GRADIENT
> MINIMIZATION OF EL. STATES" with the following error message:
>
> Error in routine  cft_1z (5):
>     stopped in DftiComputeBackward
>
>
> I am using QE compiled with the FFT module of Intel MKL. However, I tried
> with FFTW3 and my calculation died, similarly with the following error:
>
> *** Error in `/global/homes/s/sselcuk/software/cori/espresso-fftw/bin/cp.x':
> corrupted double-linked list: 0x00000000077c77d0 ***
> *** Error in `/global/homes/s/sselcuk/software/cori/espresso-fftw/bin/cp.x':
> malloc(): smallbin double linked list corrupted: 0x00000000047c8b80 ***
>
>
> and with the internal FFT engine, which died complaining:
>
> Rank 65 [Thu Jul  7 14:31:39 2016] [c0-0c2s15n2] Fatal error in PMPI_Isend:
> Other MPI error, error stack:
> PMPI_Isend(161).....................: MPI_Isend(buf=0x7811e00, count=48,
> MPI_DOUBLE_COMPLEX, dest=26, tag=66, comm=0xc4000007,
> request=0x7ffffffe64e8) failed
> MPIDI_EagerContigIsend(607).........: failure occurred while attempting to
> send an eager message
>
>
> I couldn't find any relevant information in the group, and would appreciate
> any help.
>
> Best,
> Sencer
> Postdoc @ Princeton University.
>
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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