Problem in epw.x run

Running the code
1

Dear Users,

I am trying to calculate Superconducting Transition temperature for graphene using QE 6.1 + EPW. I have installed parallel QE 6.1 with wannier90-2.1.0 in our cluster ( RedHat Linux operating system) and follow the steps-
1)scf calculation
2) phonon calculation
3) post processing for EPW (electron-Phonon-Wannier) calculation
4) scf for EPW
5) nscf for epw
6) epw calculation

by using the command-
mpirun -np 4 pw.x < scf.in | tee scf.out
mpirun -np 4 ph.x < ph.in | tee ph.out
python pp.py < pp.in
mpirun -np 4 pw.x < scf_epw.in | tee scf_epw.out
mpirun -np 4 pw.x < nscf_epw.in | tee nscf_epw.out
mpirun -np 4 /home/Utpal/barnali/epw/qe-6.1/EPW/src/epw.x -npool 4 < epw_iso.in | tee epw_iso.out

But in last step the following error occurred-

irreducible q point # 1
===================================================================

 Symmetries of small group of q: 24
      in addition sym. q -&gt; -q+G:

 Number of q in the star =    1
 List of q in the star:
      1   0.000000000   0.000000000   0.000000000
    Imposing acoustic sum rule on the dynamical matrix

    q(    1 ) = (   0.0000000   0.0000000   0.0000000 )

[cluster:14316] *** Process received signal ***
[cluster:14316] Signal: Segmentation fault (11)
[cluster:14316] Signal code: (128)
[cluster:14316] Failing at address: (nil)
*** glibc detected *** /home/Utpal/barnali/epw/qe-6.1/EPW/src/epw.x: malloc(): memory corruption: 0x0000000002c7e370 ***
======= Backtrace: =========
/lib64/libc.so.6[0x3921875366]
/lib64/libc.so.6[0x3921878de4]
/lib64/libc.so.6(_libc_malloc+0x71)[0x3921879b91]
/home/Utpal/barnali/epw/qe-6.1/EPW/src/epw.x(elphel2_shuffle+0x1e82)[0x52fc22]
..
…
I will be grateful if anyone please help me to solve this problem?

Moreover, I would like to inform that, I have installed the same parallel QE 6.1 with wannier90-2.1.0 in my laptop which has ubuntu Linux operating system and run the same input following the above-mentioned step. But in this case, the job smoothly completed.
I am not able to understand why the problem arises in case of epw.x run in cluster machine (RedHat Linux operating system)
Please help me to solve this problem.
Thanking you.

Sincerely
Barnali Bhattacharya
Ph.D student
Assam University, India

2

Dear Barnali,

I noticed that the nscf calculation prior to the epw one does not have -npool 4, whereas it should be run with np=npool as the epw calculation. Can you run it with npool 4 and see if everything goes smoothly?

Carla

3

Dear all users,

I am trying to run the given example t01 in the folder of EPW, there are 7 file for the epw. When i am simulating epw1 but the following errors are shown as;

########################################################################################################################

FROM IOTK LIBRARY, VERSION 1.2.0

UNRECOVERABLE ERROR (ierr=-1)

ERROR IN: iotk_scan_dat (iotk_dat+LOGICAL1_0.f90:563)

CVS Revision: 1.27

Dat not found

name=MONOPOLE_PLANE
########################################################################################################################

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

Thanking you in advance

–
With Regards
Mr. Shivam Kansara
E-mail: d15ph002@ashd.svnit.ac.in
Ph.D.(Research Scholar), Department Of Applied Physics
National Institute Of Technology, Surat, Gujarat.

4

Hello,

Have you first run the scf and phonon calculations?

Which version of EPW are you using? In the example folder there should be "diamond" etc but not t01 etc. This is in the test-suite (which has been moved to the QE/test-suite part.

Best,

Samuel

5

Dear sir,

Thanking you for your positive response,

According to instruction, first i downloaded QE- 6.1. Than after in the folder of QE, there is EPW folder and inside that folder, there is test folder. Than after inputs and after t01 folder. and after i run scf, phonon and [size=200:2po3mnpv]python pp.py <pp.in[/size:2po3mnpv] also. As i told, there are totel 7 input file for epw. I follow the following link;

http://epw.org.uk/Documentation/B-dopedDiamond

And i am not getting any diamond folder. pl can u give me the path for the same.

6

Hi,

You will need to download qe-6.1-examples.tar.gz from:

http://www.qe-forge.org/gf/project/q-e/ ... kage_id=18

Best,
Roxana

7

Hi all,
I am having the same problem as Barnali.
I followed all the installation instructions and aparently everything is OK, in fact I am able to do the phonons calculations,
scf and nscf calculation, but when I am running epw.x the calculation stop just after the calculation
of Amn and Mmn for wannier90, and I get a segmentation fault message exactly the same as in the Barnali
post, the same if I do the calculation both sequential and parallel.

I hope anyone can help me.

Regards,
Jose Querales.
Tyndall National Institute
Cork, Ireland.

8

Hello,

Have you done the following:

mpirun -np 4 pw.x < scf.in
mpirun -np 4 ph.x < ph.in
python pp.py < pp.in
mpirun -np 4 pw.x < scf_epw.in
mpirun -np 4 pw.x[b:2umnycpy] -npool 4[/b:2umnycpy] < nscf_epw.in
mpirun -np 4 /home/Utpal/barnali/epw/qe-6.1/EPW/src/epw.x -npool 4 < epw_iso.in

Notice the "-npool" in nscf calculation.

Can you post your segault message.

Best,

Samuel

9

hi EPW users
I am new to this calculation, I am doing it to calculate electron line width for cdI2 monolayer . actually , when I am running epw.x, it’s giving me error "segmentation fault". can anybody help me to get ot of it ?

10

Dear vinpandey,

Thank you for your interest in EPW.

May I suggest you to create a new subject for your issue.

Could you also give more details about the segmentation fault.

Is the code correctly compiled? Exactly where during the run does the segfault occurs?
Do you have more info ? From a log file of the hpc submission system maybe?

Best,
Samuel

11

dear sir, in the very begining of the calculation. I am getting this error. may I have explanation of all parameter of epw input file to calculate electron linewidth.

thank you

12

[quote="vinpeandey":1esgyj1o]dear sir, in the very begining of the calculation. I am [url=http://www.avianbrain.org/:1esgyj1o]getting some bingo views[/url:1esgyj1o] this error. may I have explanation of all parameter of epw input file to calculate electron linewidth.

thank you[/quote:1esgyj1o]

Are you still getting the error?

13

Hi,
I started using EPW package in quantum espresso software. I am a new beginner. I have exactly followed the diamond problem in test file. I am following these command to run the codes.
The steps are…
mpirun -np 4 pw.x <scf.in> scf.out
mpirun -np 4 ph.x <ph.in> ph.out
python pp.py
mpirun -np 4 pw.x <scf.in> scf.out
mpirun -np 4 pw.x -npool <nscf.in> nscf.out
mpirun -np 4 epw.x <epw.in> epw.out

once i run epw.x, I get this error..
"APPLICATION TERMINATED WITH THE EXIT STRING: Broken pipe (signal 13)"
why can this error be happened?

14

Hello,

It should be

mpirun -np 4 epw.x -npool 4 <epw.in> epw.out

15

[quote="sponce":33qupp39]Hello,

It should be

mpirun -np 4 epw.x -npool 4 <epw.in> epw.out[/quote:33qupp39]

Thank you very much for your kind reply. After using this command(mpirun -np 4 epw.x -npool 4 <epw.in> epw.out), I am still getting the same error(APPLICATION TERMINATED WITH THE EXIT STRING: Broken pipe (signal 13)). What does that error mean?

16

Hello,

The nscf also needs 4 cpu:

mpirun -np 4 pw.x [b:1exbyfab]-npool 4[/b:1exbyfab] <nscf.in> nscf.out
mpirun -np 4 epw.x[b:1exbyfab] -npool 4 [/b:1exbyfab]<epw.in> epw.out

Best,
Samuel

17

[quote="sponce":1cuabh6w]Hello,

The nscf also needs 4 cpu:

mpirun -np 4 pw.x [b:1cuabh6w]-npool 4[/b:1cuabh6w] <nscf.in> nscf.out
mpirun -np 4 epw.x[b:1cuabh6w] -npool 4 [/b:1cuabh6w]<epw.in> epw.out

Best,
Samuel[/quote:1cuabh6w]

Still I am getting same error. Is it installation error or other error?

18

Hello,

Yes, its likely an installation error then.

Does it work in sequential ?

Do you see the EPW logo then it segfault ?
What is the full error message ?

If you do
mpirun --version

you get the intel version correctly ?

Best,
Samuel

19

[quote="sponce":3j2pgber]Hello,

Yes, its likely an installation error then.

Does it work in sequential ?

Do you see the EPW logo then it segfault ?
What is the full error message ?

If you do
mpirun --version

you get the intel version correctly ?

Best,
Samuel[/quote:3j2pgber]

Hi,
Yes, EPW logo is there.
Yes, It is showing intel version correctly.
The full error is given below..

S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)

 Program EPW v.4.1.0 (svn rev. 13369) starts on  2Nov2017 at 18:38:16

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
     &quot;P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
      URL <!-- m --><a class="postlink" href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a><!-- m -->&quot;,
 in publications or presentations arising from this work. More details at
 <!-- m --><a class="postlink" href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><!-- m -->

 Parallel version (MPI), running on     4 processors
 K-points division:     npool     =       4

 Reading data from directory:
 ./temp_diam/diam.save

Info: using nr1, nr2, nr3 values from input

Info: using nr1, nr2, nr3 values from input

 IMPORTANT: XC functional enforced from input :
 Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)
 Any further DFT definition will be discarded
 Please, verify this is what you really want

           file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

 G-vector sticks info
 --------------------
 sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
 Sum         367     367    121                 4645     4645     893

Possibly too few bands at point 1 0.00000 0.00000 0.00000

Possibly too few bands at point 2 -0.33333 0.33333 -0.33333

Possibly too few bands at point 3 -0.66667 0.66667 -0.66667

Possibly too few bands at point 4 0.33333 0.33333 0.33333

Possibly too few bands at point 5 0.00000 0.66667 0.00000

Possibly too few bands at point 6 -0.33333 1.00000 -0.33333

Possibly too few bands at point 7 0.66667 0.66667 0.66667
APPLICATION TERMINATED WITH THE EXIT STRING: Broken pipe (signal 13)

20

Hi,
Do you have any idea about that error(APPLICATION TERMINATED WITH THE EXIT STRING: Broken pipe (signal 13)) what I am getting?