EPW Forum

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 -> -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

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

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.

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

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 python pp.py <pp.in 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.

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

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.

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 -npool 4 < 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

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 ?

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