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
<[email protected]> 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
<[email protected]> 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
<[email protected]>
wrote:
Please provide an example that can be run Paolo On Thu, Jul 7, 2016
at 11:33
PM, Sencer Selcuk <[email protected]> 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 _______________________________________________
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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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