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

[Sencer Selcuk]

Hi Paolo,

Sorry for the late response. I obtained access to another server, and 
apparently things are working here.

Best,

Sencer


On Tue, Jul 12, 2016 at 1:09 PM, Paolo Giannozzi 
<p.giannozzi at gmail.com> wrote:
> 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.
>>  _______________________________________________ Pw_forum mailing 
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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 _______________________________________________ 
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>> 
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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
> _______________________________________________
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