On Sun, 2014-09-21 at 11:35 +0530, Suresh A wrote:
> first thing is without redirection program stops at pp.x to run for
> charge density. but with redirection all file produced.
I don't see how this can happen. In any event, it is not a problem
of QE, since it is the operating system that takes
z
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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nt bug fixes related to the configure and
> makefile.
>
> F
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://filippospiga.info ~ skype: filippo.spiga
>
> ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert
>
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ospiga.info ~ skype: filippo.spiga
>
> ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert
>
>
>
>
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ply not
> capable enough to run such simulation.
> Indeed, it fails during an operation of allocation on the GPU memory.
>
> Kind Regards,
>
> Ivan
>
>
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Dear Uri,
you are indeed right, the calculation is simple and it should work. There are
many think that could have done wrong (e.g FFT grid or the multi-plan CUFFT
driver that has not enough space on the card to initialize the FFT plan).
However your case is so simple that adding GPU will not b
gt;
>>>> > Any help would be much appreciated.
>>>> >
>>>> >
>>>> > Other considerations:
>>>> > I used QE 5.1 compiled with ifort 13 and mkl 11.
>>>> >
>>>> >
>>>> > &CONTROL
>>>> >calculation = 'vc-relax',
>>>> >etot_conv_thr = 1.0D-5,
>>>> >forc_conv_thr = 1.0D-4
>>>> > /
>>>> >
>>>> >
>>>> > &SYSTEM
>>>> >ibrav = 0,
>>>> >nat = 14,
>>>> >ntyp = 3,
>>>> >nosym = .TRUE.,
>>>> >nspin = 1,
>>>> >occupations = 'fixed',
>>>> >
>>>> >
>>>>
>>>> > Joshua D. Davis
>>>> >
>>>> > Graduate Assistant
>>>> > Department of Chemistry
>>>> > Michigan State University
>>>> > 578 S. Shaw Lane, room 432
>>>> >
>>>> >
>>>> > East Lansing, MI 48824
>>>> >
>>>> >
>>>> -
>>>> >
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>>>
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>>
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le and interpolated cases would
lead to the same code being run. Where exactly is there a difference
between these two cases?
Thanks so much in advance!
Sridhar
Graduate Student
Purdue University
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On Tue, 2014-09-23 at 15:08 -0400, Sridhar Sadasivam wrote:
> What does the case electron_phonon = 'Wannier' correspond to?
> I see from phonon.f90 that the code would call
> ep_matrix_element_wannier.f90 if elph_mat = .true. but this does not
> seem to be explained anywhere in the documentation
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