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

[Paolo Giannozzi]

An important piece of information is the following: does it crash
early in the calculation, or after many steps? In the first case, it
shouldn't be too difficult to figure out why. In the second case, it
might be a memory leak, or, if it happens in parallel on many
processors, some subtle difference building up on different
processors.

Paolo

On Tue, Jul 12, 2016 at 4:55 PM, Sencer Selcuk <sselcuk at princeton.edu> wrote:
> Hi Paolo,
>
> I sent this email a few days ago, along with the input file and
> pseudopotentials. It was rejected because of size. I am resending with only
> the input file:
>
> The system I am simulating is a bit big, so I didn't share it. Unfortunately
> I was not able to reproduce the error with a smaller system. Neither the
> problem is about the system itself -I can run the dynamics using the usual
> sd/damp/verlet way.
>
> I am attached the relevant files anyway, in case someone would be interested
> in help me spotting the problem.
>
> Best,
> Sencer
>
>
> On Fri, Jul 8, 2016 at 3:44 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
> 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 _______________________________________________ Pw_forum
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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