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AnibalBezerra
Beginner
447 Views

OneApi with Quantum Espresso - stuck at diagonalization

Dear all,

 

I am trying o use oneapi  together with Quantum Espresso. I've installed QE that successfully detected oneapi environment, linked to mpi, fortran, c++, and MKL. After installation, all tests of QE's test-suit were passed. However, when trying to run QE with bigger structures, the code stuck in the initial diagonalization steps. I've changed the diagonalization method, the problem persisted. I thought the error was in the structure itself, but using old versions of compilers and MKL the code successfully performed the diagonalization.

 

Please find attached the QE's input file, the pseudopotentials, and the output produced.

Anyone already faced this kind of problem?

 

Best wishes.

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9 Replies
VidyalathaB_Intel
Moderator
402 Views

Hi,

 

Thanks for reaching out to us.

 

>> After installation, all tests of QE's test-suit were passed. when trying to run QE with bigger structures

Could you please provide us the exact steps that you have followed to run the code so that we can work on it from our end?

 

>> old versions of compilers and MKL the code successfully performed the diagonalization

Could you please let us know the versions of the compilers with which the diagonalization was performed successfully?

 

It would be a great help if you also let us know your environment details

OS & version

MKL version

 

Regards,

Vidya.

 

VidyalathaB_Intel
Moderator
331 Views

Hi,

Reminder:

Do you have any updates? Please provide us the above mentioned details if the issue still persists.

Regards,

Vidya.


AnibalBezerra
Beginner
307 Views

Dear Vidya,

 

I'm sorry for the latter response, I was in trouble login into my Intel account.

 

>>Could you please provide us the exact steps that you have followed to run the code so that we can work on it from our end?

To run the code I've used:

 

mpirun -np 18 pw.x -i inputfile.in > outputfile.out

 

the input file is the one I've sent with the original post.

 

>>Could you please let us know the versions of the compilers with which the diagonalization was performed successfully?

Diagonalization is part of the self-consistent calculation. It was performed successfully using compilers from Parallel Studio 2017 and using free compilers such as mpif90, gcc, gfortran, and algebra libraries downloaded and compiled from

http://www.netlib.org/blas/

http://www.netlib.org/lapack/ 

 

For mpi:

https://www.mpich.org/

 

Please find attached the make.inc file with the configuration options to which QE ran the simulation. QE ran succesfull using my personal computer Asus notebook with Intel I7 8Gb RAM running Ubuntu 18 LTS, and in my Dell workstation with Intel E52400 64Gb RAM running Ubuntu 20 LTS.

 

Thanks!!

 

Anibal

 

AnibalBezerra
Beginner
306 Views

VidyalathaB_Intel
Moderator
227 Views

Hi,


Could you please provide us with the input matrix that you have used to perform the diagonalization? So that it will help us to get more insights on why the code is getting stuck with the latest version of MKL.


Regards,

Vidya.


AnibalBezerra
Beginner
218 Views

Hi,

 

Unfortunately, I can't. I'm only a user, not a developer. Even though Quantum Espresso is an open-source project,  the codes are quite complex for a normal user to know exactly where the magic happens. The only thing I can say is that Quantum Espresso employs at least two iterative diagonalization schemes  (from https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm845

 

'david' :
Davidson iterative diagonalization with overlap matrix
(default). Fast, may in some rare cases fail.
            
'cg' :
Conjugate-gradient-like band-by-band diagonalization.
MUCH slower than 'david' but uses less memory and is
(a little bit) more robust.
VidyalathaB_Intel
Moderator
164 Views

Hi,


Could you please share the results of MKL_VERBOSE for both current and previous versions of MKL?

To do this, use the below command

export MKL_VERBOSE=1

and then run your executable.

For more details regarding the above environment variable, please refer to the below link.

https://software.intel.com/content/www/us/en/develop/documentation/onemkl-linux-developer-guide/top/...


Regards,

Vidya.



VidyalathaB_Intel
Moderator
96 Views

Hi,


Reminder:


Could you please provide us with the above-mentioned details so that we can work on it from our end?


Regards,

Vidya.


VidyalathaB_Intel
Moderator
48 Views

Hi,


We are closing this thread for now assuming that your issue has been resolved. Please post a new question if you need any additional information from Intel as this thread will no longer be monitored.


Regards,

Vidya.


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