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

[patrizio.graziosi at cnr.it]

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

-- 

Patrizio Graziosi, PhD

Research Scientist

CNR - ISMN
Institute for the Study of Nanostructured Materials
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