Hi Paolo,<div><br></div><div>Sorry for the late response. I obtained access to another server, and apparently things are working here.</div><div><br></div><div>Best,<br><div style="white-space: pre;">
Sencer</div>
<br><br>On Tue, Jul 12, 2016 at 1:09 PM, Paolo Giannozzi <p.giannozzi@gmail.com> wrote:<br>
<blockquote type="cite"><div class="plaintext" style="white-space: pre-wrap;">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 <<a href="mailto:sselcuk@princeton.edu">sselcuk@princeton.edu</a>> wrote:
<blockquote> 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 <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>>
wrote:
Please provide an example that can be run Paolo On Thu, Jul 7, 2016 at 11:33
PM, Sencer Selcuk <<a href="mailto:sselcuk@princeton.edu">sselcuk@princeton.edu</a>> 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
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</div>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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