[QE-users] help in understand why ph.x crashes with electron_phonon = 'interpolated'

[Paolo Giannozzi]

Have you looked at PHonon/examples/example03 and followed the procedure 
described there?

Paolo

On 09/05/2022 07:46, patrizio.graziosi at cnr.it wrote:
> Hello everybody,
> 
> I'm experiencing a crash in ph.x but I cannot figure out the reason, so 
> I ask you some suggestion if possible, please.
> 
> I'm working on FCC Co with q-e/7.0 on CINECA cluster, if I use the 
> following input file without the line electron_phonon = 'interpolated', 
> it runs smoothly, but with the electron_phonon spec it crashes.
> 
> &inputph
>    verbosity='debug'
>    tr2_ph=1.0d-17
>    prefix='Co'
>    ldisp=.true.
>    epsil=.false.
>    lqdir=.true.
>    outdir='./tmp'
>    fildyn='Co.dyn'
>    fildvscf = 'dvscf'
>    electron_phonon = 'interpolated'
>    nq1=10, nq2=10, nq3=10,
>    !nk1=20, nk2=20, nk3=20
> /
> 
> 
> 
> In the output file (attached) it looks the code runs until the following 
> point, which looks the first e-ph calc.
> 
> Number of q in the star =    1
>       List of q in the star:
>            1   0.000000000   0.000000000   0.000000000
> 
>       Diagonalizing the dynamical matrix
> 
>       q = (    0.000000000   0.000000000   0.000000000 )
> 
>   **************************************************************************
>       freq (    1) =       0.782369 [THz] =      26.097029 [cm-1]
>       freq (    2) =       0.782369 [THz] =      26.097029 [cm-1]
>       freq (    3) =       0.782369 [THz] =      26.097029 [cm-1]
>   **************************************************************************
> 
>       Mode symmetry, O_h (m-3m)  point group:
> 
>       freq (   1-   3) =         26.1  [cm-1]   --> T_1u G_15  G_4- I
>       electron-phonon interaction  ...
> 
> 
> 
> 
> and in the output file of the run, I see a bunch of lines like the 
> following
> 
> forrtl: severe (24): end-of-file during read, unit 40, file 
> /g100_scratch/userexternal/pgrazios/MatrixElements/Co_interp_fcc/./tmp/Co.a2Fsave 
> 
> Image              PC                Routine            Line        Source
> ph.x               0000000000FECD08  Unknown               Unknown  Unknown
> ph.x               0000000001027ECA  Unknown               Unknown  Unknown
> ph.x               00000000004339EC  elphsum_                  842  
> elphon.f90
> ph.x               000000000040D3A6  do_phonon_                143  
> do_phonon.f90
> ph.x               000000000040754B  MAIN__                     78  
> phonon.f90
> ph.x               00000000004074A2  Unknown               Unknown  Unknown
> libc-2.28.so       0000147385E7E493  __libc_start_main     Unknown  Unknown
> ph.x               00000000004073AE  Unknown               Unknown  Unknown
> srun: error: r501n013: task 0: Exited with exit code 24
> srun: launch/slurm: _step_signal: Terminating StepId=3470527.0
> slurmstepd: error: *** STEP 3470527.0 ON r501n013 CANCELLED AT 
> 2022-05-07T07:34:27 ***
> forrtl: error (78): process killed (SIGTERM)
> Image              PC                Routine            Line        Source
> ph.x               0000000000FFBB1B  Unknown               Unknown  Unknown
> libpthread-2.28.s  000014B7002C3B20  Unknown               Unknown  Unknown
> libmpi.so.12.0.0   000014B700B10D6B  Unknown               Unknown  Unknown
> libmpi.so.12.0.0   000014B700B04F87  Unknown               Unknown  Unknown
> libmpi.so.12.0.0   000014B700A806C3  Unknown               Unknown  Unknown
> libmpi.so.12.0.0   000014B700A57C51  Unknown               Unknown  Unknown
> libmpi.so.12.0.0   000014B700A3BACA  Unknown               Unknown  Unknown
> libmpi.so.12.0.0   000014B700B1EDE5  Unknown               Unknown  Unknown
> libmpi.so.12.0.0   000014B700A1AD6D  MPI_Barrier           Unknown  Unknown
> libmpifort.so.12.  000014B701DBC7BC  pmpi_barrier          Unknown  Unknown
> ph.x               0000000000DF3B97  bcast_integer_             60  
> mp_base.f90
> ph.x               0000000000DD22E8  mp_mp_mp_bcast_i1         443  mp.f90
> ph.x               000000000042AD26  elphsum_                  845  
> elphon.f90
> ph.x               000000000040D3A6  do_phonon_                143  
> do_phonon.f90
> ph.x               000000000040754B  MAIN__                     78  
> phonon.f90
> ph.x               00000000004074A2  Unknown               Unknown  Unknown
> libc-2.28.so       000014B6FF76D493  __libc_start_main     Unknown  Unknown
> ph.x               00000000004073AE  Unknown               Unknown  Unknown
> forrtl: error (78): process killed (SIGTERM)
> 
> 
> 
> The previous scf calc. has been done with PBE pseudopotential without 
> spin orbit.
> 
> Can you give me some hints on how to fix the problem, please?
> 
> Thanks
> Patrizio
> 
> 
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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