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

Sencer Selcuk sselcuk at princeton.edu
Thu Jul 7 23:33:38 CEST 2016

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 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.


Postdoc @ Princeton University.
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