EPW Forum

Hi

I am solving diamond example and I have installed QE 6.1 and EPW with opempi on my pc (ubuntu) and cluster (centos). In my pc this calculation goes well but in cluster it stops when I run epw.x with
---------------------------------------------------------------------------------------------------------------------------------------------------------
[i] [nadeem@CMT0 epw]$ [CMT0:16364] *** Process received signal ***
[CMT0:16364] Signal: Segmentation fault (11)
[CMT0:16364] Signal code: (128)
[CMT0:16364] Failing at address: (nil)
[CMT0:16365] *** Process received signal ***
[CMT0:16366] *** Process received signal ***
[CMT0:16366] Signal: Segmentation fault (11)
[CMT0:16366] Signal code: Address not mapped (1)
[CMT0:16366] Failing at address: 0x100000019
[CMT0:16365] Signal: Segmentation fault (11)
[CMT0:16365] Signal code: Address not mapped (1)
[CMT0:16365] Failing at address: 0x100000019
[CMT0:16363] *** Process received signal ***
[CMT0:16363] Signal: Segmentation fault (11)
[CMT0:16363] Signal code: (128)
[CMT0:16363] Failing at address:
----------------------------------------------------------------------------------------------------------------------------------------------
epw.out is reads at the end
--------------------------------------------------------------------------------------------------------------------------------------------------
Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( 0.12500 0.12500 0.12500) : 0.71730
( 0.12500 -0.12500 -0.12500) : 0.71730
( -0.12500 0.12500 -0.12500) : 0.71730
( -0.12500 -0.12500 0.12500) : 0.71730

-------------------------------------------------------------------
WANNIER : 9.77s CPU 9.80s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kmap and kgmap
Progress kmap: ########################################
Progress kgmap: ########################################
kmaps : 0.50s CPU 0.51s WALL ( 1 calls)
Symmetries of bravais lattice: 48
Symmetries of crystal: 48


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

Symmetries of small group of q: 48
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 )

-----------------------------------------------------------------------------------------------------------------------
I used following execuation
in phonon folder:
mpirun -np 4 pw.x <scf.in> scf.out
mpirun -np 4 ph.x <ph.in> ph.out
python pp.py
in epw folder:
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

all calculation before last step completes well. Please recommend me some solution.

Regards
Nadeem
Graduate Student
Physics, Sungkyunkwan University

Dear Nadeem,

For the epw calculation the commands should be:
mpirun -np 4 pw.x <scf.in> scf.out
mpirun -np 4 pw.x -npool 4 <nscf.in> nscf.out
mpirun -np 4 epw.x -npool 4 <epw.in> epw.out

Best,
Carla

Dear Carla
Thank your for your reply.
Actually That is typo from me. actually I did the way you mentioned in reply but got this error.

Regards
Nadeem

Dear Develops and Users
Can someone answer my query please.

Best
Nadeem

Dear Nadeem,

It seems like the code cannot access the .dvscf files produced by the phonon code. Have you run the python pp.py script correctly? It should create a "save" folder with the dvscf files and other stuff.

Best,
Samuel

Thanks for reply Sponce
Yes I ran pp.py code and it does creat save folder with following files in it

[nadeem@CMT0 save]$ ls
diam.dvscf_q1 diam.dvscf_q3 diam.dvscf_q5 diam.dvscf_q7 diam.dyn_q1 diam.dyn_q3 diam.dyn_q5 diam.dyn_q7 diam.phsave
diam.dvscf_q2 diam.dvscf_q4 diam.dvscf_q6 diam.dvscf_q8 diam.dyn_q2 diam.dyn_q4 diam.dyn_q6 diam.dyn_q8
[nadeem@CMT0 save]$
[color=#000040]

in
../save/diam.phsave
[nadeem@CMT0 diam.phsave]$ ls
control_ph.xml dynmat.2.1.xml dynmat.3.1.xml dynmat.4.1.xml dynmat.5.1.xml dynmat.5.6.xml dynmat.6.4.xml dynmat.7.2.xml dynmat.8.3.xml patterns.5.xml
dynmat.1.0.xml dynmat.2.2.xml dynmat.3.2.xml dynmat.4.2.xml dynmat.5.2.xml dynmat.6.0.xml dynmat.6.5.xml dynmat.7.3.xml patterns.1.xml patterns.6.xml
dynmat.1.1.xml dynmat.2.3.xml dynmat.3.3.xml dynmat.4.3.xml dynmat.5.3.xml dynmat.6.1.xml dynmat.6.6.xml dynmat.8.0.xml patterns.2.xml patterns.7.xml
dynmat.1.2.xml dynmat.2.4.xml dynmat.3.4.xml dynmat.4.4.xml dynmat.5.4.xml dynmat.6.2.xml dynmat.7.0.xml dynmat.8.1.xml patterns.3.xml patterns.8.xml
dynmat.2.0.xml dynmat.3.0.xml dynmat.4.0.xml dynmat.5.0.xml dynmat.5.5.xml dynmat.6.3.xml dynmat.7.1.xml dynmat.8.2.xml patterns.4.xml status_run.xml
[nadeem@CMT0 diam.phsave]$


Regards

Hello,

Which compiler are you using?. Could you recompile the code with debugging flags.
Can you then try to run it with gdb to see at which line of the code the segfault occurs. At the moment the segfault message is not very helpful.

Best,
Samuel

Thank you Samuel

My mechine has "gcc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-18)". And I am installing EPW-4.1.0. Is this compiler incompatible? Sorry I tried to learn how to run my program with debugger but I could not.

Regards
Nadeem

Dear Nadeem,

It should be ok. You can try with a slightly more recent version of GCC.

The most important is to have "-g" flags when you compile (in the make.inc file).

With this you can then try to run it with gdb to see where the segfault happen. If you tell me where I should be able to help.

Best,
Samuel

Hi Samuel

Now I compiled EPW-4.1 with gcc-5.2.0 and I ran all the tests in ../qe-6.0/EPW/tests/

All the test calculations ran well exept epw2.in and epw3.in in test01. Output says

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine epw_init (1):
Error: kmaps has to be true for a restart run.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

would you please explain this error? Thank you for help

Regards
Nadeem