[QE-users] segmentation fault when writing *.save, LDA+U

[Paolo Giannozzi]

Please apply the "patch_old_intel_to_6.4.1
<https://github.com/QEF/q-e/releases/download/qe-6.4.1/patch_old_intel_to_6.4.1>"
file on GitHub. I have the same crash, that disappears after applying the
patch (but I do have a really old Intel compiler!)

Paolo


On Mon, Jun 17, 2019 at 1:19 PM Sergey Lisenkov <proffess at yandex.ru> wrote:

> Hi Paolo,
>
> Attached is my input file, pseudos, and output. I use 6.4.1 (latest)
> version.
>
> I tried different intel compilers (17.0 - 19.0), different optimization
> flags, but nothing helped.
>
> Thanks,
>  Sergey
>
> 17.06.2019, 11:44, "Paolo Giannozzi" <p.giannozzi at gmail.com>:
>
> Which code version are you using? could you please provide the input?
>
> On Sat, Jun 15, 2019 at 4:42 PM Sergey Lisenkov <proffess at yandex.ru>
> wrote:
>
> Hello,
>
> I am getting this segmentation fault error, when pw.x reaches the last
> point of calculation (scf), writing files into prefix.save directory, only
> when LDA+U is  used.
>
> I can reproduce this error on different type of computers (sgi hpe or cray
> xc), intel compiler (17.0 and 18.0). I ran my code in parallel.
>
> I thought it would be memory issue, but number of kpoints is small (4),
> and number of cores used is large (so, enough memory).
>
> Anybody else saw this?
>
>
> Thanks,
>   Sergey
>
> ==================
>      the Fermi energy is     3.6767 ev
>
> !    total energy              =   -2615.09121470 Ry
>      Harris-Foulkes estimate   =   -2615.09121470 Ry
>      estimated scf accuracy    <          4.1E-11 Ry
>
>      The total energy is the sum of the following terms:
>
>      one-electron contribution =   -2207.29565403 Ry
>      hartree contribution      =    1225.21145674 Ry
>      xc contribution           =    -443.34772677 Ry
>      ewald contribution        =    -887.42076673 Ry
>      Hubbard energy            =       0.11953763 Ry
>      one-center paw contrib.   =    -302.35806154 Ry
>      smearing contrib. (-TS)   =       0.00000000 Ry
>
>      total magnetization       =     0.00 Bohr mag/cell
>      absolute magnetization    =    11.96 Bohr mag/cell
>
>      convergence has been achieved in  14 iterations
>
>      Writing output data file mof.save/
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line
> Source
> pw641.x2           00000000044F705D  Unknown               Unknown  Unknown
> pw641.x2           0000000004314C10  Unknown               Unknown  Unknown
> pw641.x2           0000000000983C57  Unknown               Unknown  Unknown
> pw641.x2           000000000054A7A0  Unknown               Unknown  Unknown
> pw641.x2           0000000000545336  Unknown               Unknown  Unknown
> pw641.x2           00000000005877D3  Unknown               Unknown  Unknown
> pw641.x2           0000000000401567  Unknown               Unknown  Unknown
> pw641.x2           00000000004013BE  Unknown               Unknown  Unknown
> pw641.x2           00000000045CEBF1  Unknown               Unknown  Unknown
> pw641.x2           000000000040123D  Unknown               Unknown  Unknown
> [NID 00016] 2019-06-15 08:37:28 Apid 41484316: initiated application
> termination
> Application 41484316 exit codes: 174
>
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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
>
> ,
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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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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