BAD TERMINATION in EPW

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zhaoyi zhu
Posts: 3
Joined: Tue Dec 07, 2021 3:28 am
Affiliation: UESTC

BAD TERMINATION in EPW

Post by zhaoyi zhu »

I'm using the QE6.6 with the EPW5.3.0 to calculate the relaxation time
I have got the epb files from the first input, i didnt get the epw file because the program crashed after Bloch2wane
:

Code: Select all

     Bloch2wane:        509 /        512
     Bloch2wane:        510 /        512
     Bloch2wane:        511 /        512
     Bloch2wane:        512 /        512
 

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine ephbloch2wanp_mem (1):
     error in MPI_FILE_OPEN epmatwe
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Then i ignored the error .To calculate the relaxation time of SnO2, i run the epw again with the input:

&inputepw
prefix='sno2'
amass(1) = 118.71,
amass(2) = 15.9994,
outdir = './tmp/',

elph = .true.
kmaps=.false.
etf_mem = 0
epbwrite = .false.
epbread = .true.
epwwrite = .true.
epwread = .false.


wannierize = .false.
num_iter = 200
dis_win_max = 20
dis_win_min = 10
proj(1) = 'random',



elecselfen = .true.
phonselfen = .false.
a2f = .false.
prtgkk=.false.
efermi_read=.true.
fermi_energy=10.316



!fsthick = 3.0
temps = 300.0
degaussw = 0.1

!parallel_k = .true.
!parallel_q = .false.

dvscf_dir = './save'


nk1 = 8
nk2 = 8
nk3 = 8
nq1 = 8
nq2 = 8
nq3 = 8

filkf='sno2_band.kpt'

nqf1 = 8
nqf2 = 8
nqf3 = 8
/
75 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.185862231
0.000000000 0.000000000 0.371724463
0.000000000 0.000000000 0.557586694
0.000000000 0.000000000 -0.743448925
0.000000000 0.125000000 0.000000000
0.000000000 0.125000000 0.185862231
0.000000000 0.125000000 0.371724463
0.000000000 0.125000000 0.557586694
0.000000000 0.125000000 -0.743448925
0.000000000 0.250000000 0.000000000
0.000000000 0.250000000 0.185862231
0.000000000 0.250000000 0.371724463
0.000000000 0.250000000 0.557586694
0.000000000 0.250000000 -0.743448925
0.000000000 0.375000000 0.000000000
0.000000000 0.375000000 0.185862231
0.000000000 0.375000000 0.371724463
0.000000000 0.375000000 0.557586694
0.000000000 0.375000000 -0.743448925
0.000000000 -0.500000000 0.000000000
0.000000000 -0.500000000 0.185862231
0.000000000 -0.500000000 0.371724463
0.000000000 -0.500000000 0.557586694
0.000000000 -0.500000000 -0.743448925
0.125000000 0.125000000 0.000000000
0.125000000 0.125000000 0.185862231
0.125000000 0.125000000 0.371724463
0.125000000 0.125000000 0.557586694
0.125000000 0.125000000 -0.743448925
0.125000000 0.250000000 0.000000000
0.125000000 0.250000000 0.185862231
0.125000000 0.250000000 0.371724463
0.125000000 0.250000000 0.557586694
0.125000000 0.250000000 -0.743448925
0.125000000 0.375000000 0.000000000
0.125000000 0.375000000 0.185862231
0.125000000 0.375000000 0.371724463
0.125000000 0.375000000 0.557586694
0.125000000 0.375000000 -0.743448925
0.125000000 -0.500000000 0.000000000
0.125000000 -0.500000000 0.185862231
0.125000000 -0.500000000 0.371724463
0.125000000 -0.500000000 0.557586694
0.125000000 -0.500000000 -0.743448925
0.250000000 0.250000000 0.000000000
0.250000000 0.250000000 0.185862231
0.250000000 0.250000000 0.371724463
0.250000000 0.250000000 0.557586694
0.250000000 0.250000000 -0.743448925
0.250000000 0.375000000 0.000000000
0.250000000 0.375000000 0.185862231
0.250000000 0.375000000 0.371724463
0.250000000 0.375000000 0.557586694
0.250000000 0.375000000 -0.743448925
0.250000000 -0.500000000 0.000000000
0.250000000 -0.500000000 0.185862231
0.250000000 -0.500000000 0.371724463
0.250000000 -0.500000000 0.557586694
0.250000000 -0.500000000 -0.743448925
0.375000000 0.375000000 0.000000000
0.375000000 0.375000000 0.185862231
0.375000000 0.375000000 0.371724463
0.375000000 0.375000000 0.557586694
0.375000000 0.375000000 -0.743448925
0.375000000 -0.500000000 0.000000000
0.375000000 -0.500000000 0.185862231
0.375000000 -0.500000000 0.371724463
0.375000000 -0.500000000 0.557586694
0.375000000 -0.500000000 -0.743448925
-0.500000000 -0.500000000 0.000000000
-0.500000000 -0.500000000 0.185862231
-0.500000000 -0.500000000 0.371724463
-0.500000000 -0.500000000 0.557586694
-0.500000000 -0.500000000 -0.743448925
Now the programmed crashed again with the BAD TERMINATION
The .epb files have been correctly read

Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 729
Number of WS vectors for phonons 729
Number of WS vectors for electron-phonon 729
Maximum number of cores for efficient parallelization 13122
Results may improve by using use_ws == .TRUE.

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 222227 RUNNING AT server
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 222228 RUNNING AT server
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 222229 RUNNING AT server
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 222230 RUNNING AT server
= KILLED BY SIGNAL: 9 (Killed)
======================================================
Please teach me how to deal with the two error! Thanks a lot!

hlee
Posts: 369
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: BAD TERMINATION in EPW

Post by hlee »

Dear zhaoyi zhu:
I'm using the QE6.6 with the EPW5.3.0 to calculate the relaxation time
I have got the epb files from the first input, i didnt get the epw file because the program crashed after Bloch2wane
There was a bug in I/O of epmatwe and epmatwp when outdir is specified and it was fixed in EPW v5.3.1.
See the following pages:
viewtopic.php?t=1310
and
https://docs.epw-code.org/doc/Releases.html#epw-v5-3-1

Sincerely,

H. Lee

zhaoyi zhu
Posts: 3
Joined: Tue Dec 07, 2021 3:28 am
Affiliation: UESTC

Re: BAD TERMINATION in EPW

Post by zhaoyi zhu »

Thank you !! I will update EPW to the latest version :)

faizanmazhar00
Posts: 1
Joined: Mon Feb 07, 2022 5:35 pm
Affiliation: Bs cs

Re: BAD TERMINATION in EPW

Post by faizanmazhar00 »

zhaoyi zhu wrote:
Sat Dec 11, 2021 1:54 pm
I'm using the QE6.6 with the EPW5.3.0 to calculate the relaxation time .
I have got the epb files from the first input, i didnt get the epw file because the program crashed after Bloch2wane
:

Code: Select all

     Bloch2wane:        509 /        512
     Bloch2wane:        510 /        512
     Bloch2wane:        511 /        512
     Bloch2wane:        512 /        512
 

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine ephbloch2wanp_mem (1):
     error in MPI_FILE_OPEN epmatwe
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Then i ignored the error .To calculate the relaxation time of SnO2, i run the epw again with the input:

&inputepw
prefix='sno2'
amass(1) = 118.71,
amass(2) = 15.9994,
outdir = './tmp/',

elph = .true.
kmaps=.false.
etf_mem = 0
epbwrite = .false.
epbread = .true.
epwwrite = .true.
epwread = .false.


wannierize = .false.
num_iter = 200
dis_win_max = 20
dis_win_min = 10
proj(1) = 'random',



elecselfen = .true.
phonselfen = .false.
a2f = .false.
prtgkk=.false.
efermi_read=.true.
fermi_energy=10.316



!fsthick = 3.0
temps = 300.0
degaussw = 0.1

!parallel_k = .true.
!parallel_q = .false.

dvscf_dir = './save'


nk1 = 8
nk2 = 8
nk3 = 8
nq1 = 8
nq2 = 8
nq3 = 8

filkf='sno2_band.kpt'

nqf1 = 8
nqf2 = 8
nqf3 = 8
/
75 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.185862231
0.000000000 0.000000000 0.371724463
0.000000000 0.000000000 0.557586694
0.000000000 0.000000000 -0.743448925
0.000000000 0.125000000 0.000000000
0.000000000 0.125000000 0.185862231
0.000000000 0.125000000 0.371724463
0.000000000 0.125000000 0.557586694
0.000000000 0.125000000 -0.743448925
0.000000000 0.250000000 0.000000000
0.000000000 0.250000000 0.185862231
0.000000000 0.250000000 0.371724463
0.000000000 0.250000000 0.557586694
0.000000000 0.250000000 -0.743448925
0.000000000 0.375000000 0.000000000
0.000000000 0.375000000 0.185862231
0.000000000 0.375000000 0.371724463
0.000000000 0.375000000 0.557586694
0.000000000 0.375000000 -0.743448925
0.000000000 -0.500000000 0.000000000
0.000000000 -0.500000000 0.185862231
0.000000000 -0.500000000 0.371724463
0.000000000 -0.500000000 0.557586694
0.000000000 -0.500000000 -0.743448925
0.125000000 0.125000000 0.000000000
0.125000000 0.125000000 0.185862231
0.125000000 0.125000000 0.371724463
0.125000000 0.125000000 0.557586694
0.125000000 0.125000000 -0.743448925
0.125000000 0.250000000 0.000000000
0.125000000 0.250000000 0.185862231
0.125000000 0.250000000 0.371724463
0.125000000 0.250000000 0.557586694
0.125000000 0.250000000 -0.743448925
0.125000000 0.375000000 0.000000000
0.125000000 0.375000000 0.185862231
0.125000000 0.375000000 0.371724463
0.125000000 0.375000000 0.557586694
0.125000000 0.375000000 -0.743448925
0.125000000 -0.500000000 0.000000000
0.125000000 -0.500000000 0.185862231
0.125000000 -0.500000000 0.371724463
0.125000000 -0.500000000 0.557586694
0.125000000 -0.500000000 -0.743448925
0.250000000 0.250000000 0.000000000
0.250000000 0.250000000 0.185862231
0.250000000 0.250000000 0.371724463
0.250000000 0.250000000 0.557586694
0.250000000 0.250000000 -0.743448925
0.250000000 0.375000000 0.000000000
0.250000000 0.375000000 0.185862231
0.250000000 0.375000000 0.371724463
0.250000000 0.375000000 0.557586694
0.250000000 0.375000000 -0.743448925
0.250000000 -0.500000000 0.000000000
0.250000000 -0.500000000 0.185862231
0.250000000 -0.500000000 0.371724463
0.250000000 -0.500000000 0.557586694
0.250000000 -0.500000000 -0.743448925
0.375000000 0.375000000 0.000000000
0.375000000 0.375000000 0.185862231
0.375000000 0.375000000 0.371724463
0.375000000 0.375000000 0.557586694
0.375000000 0.375000000 -0.743448925
0.375000000 -0.500000000 0.000000000
0.375000000 -0.500000000 0.185862231
0.375000000 -0.500000000 0.371724463
0.375000000 -0.500000000 0.557586694
0.375000000 -0.500000000 -0.743448925
-0.500000000 -0.500000000 0.000000000
-0.500000000 -0.500000000 0.185862231
-0.500000000 -0.500000000 0.371724463
-0.500000000 -0.500000000 0.557586694
-0.500000000 -0.500000000 -0.743448925
Now the programmed crashed again with the BAD TERMINATION
The .epb files have been correctly read

Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 729
Number of WS vectors for phonons 729
Number of WS vectors for electron-phonon 729
Maximum number of cores for efficient parallelization 13122
Results may improve by using use_ws == .TRUE.

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 222227 RUNNING AT server
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 222228 RUNNING AT server
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 222229 RUNNING AT server
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 222230 RUNNING AT server
= KILLED BY SIGNAL: 9 (Killed)
======================================================
Please teach me how to deal with the two error! Thanks a lot!
Thank you !! I will update EPW to the latest version

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