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

[Sencer Selcuk]

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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>>  Pw_forum at pwscf.org
>>  http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
> 
> --
> 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
> _______________________________________________
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