Have you looked at PHonon/examples/example03 and followed the procedure
described there?
Paolo
On 09/05/2022 07:46, patrizio.grazi...@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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_______________________________________________
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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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
