Re: [QE-users] QE-7.1 and ELPA version

Alireza Ghasemi Mon, 17 Apr 2023 00:47:50 -0700

Thanks for your reply.

I had set DFLAGS and autotools did not update it, therefore,

"-D__ELPA" was missing during the compilation of LAXlib.

Now it seems to be fine and I see ELPA in the output, instead of scalapack, in line:

"ELPA distributed-memory algorithm ......"

However, the performance of QE with ELPA is not better than QE with scalapack. The system has more than 2,000 KS orbitals running on more than 500 MPI processes.

Also, I played around with "-nd" and "-nt" (the latter for FFT), they have some significant impact on run time but the same for both ELPA and scalapack.

Do QE developers recommend users to use ELPA?

Is there a benchmark of QE comparing its performance with and without ELPA?

***************

On 4/15/23 10:08, Paolo Giannozzi wrote:

On 13/04/2023 19:28, Alireza Ghasemi wrote:

    Does anyone know the latest version of ELPA to which one can link and build QE-7.1?

from ./configure --help:

--with-elpa-version     Specify ELPA API version
(2015 for ELPA releases 2015.x and 2016.05;
2016 for ELPA releases 2016.11, 2017.x and 2018.05;
default 2018 for ELPA releases 2018.11 and beyond)

During configure of QE, I see the following warning:

checking ELPA... configure: WARNING: *** Invalid ELPA version, defaulting to 2018

and then no "-D__ELPA" when compiling LAXlib Fortran files.

this cannot happen. This is what happens:

      if test "$with_elpa_version" = "2015"; then
        try_dflags="$try_dflags -D__ELPA_2015"
      elif test "$with_elpa_version" = "2016"; then
        try_dflags="$try_dflags -D__ELPA_2016"
      elif test "$with_elpa_version" = "2017"; then
        try_dflags="$try_dflags -D__ELPA_2016"
      elif test "$with_elpa_version" = "2018"; then
        try_dflags="$try_dflags -D__ELPA"
      else
        AC_MSG_WARN([*** Invalid ELPA version, defaulting to 2018])
        try_dflags="$try_dflags -D__ELPA"
      fi

Paolo

Best regards

Alireza

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-- 
Dr. S. Alireza Ghasemi
Training & Support
Erlangen National High Performance Computing Center
Friedrich-Alexander-Universität Erlangen-Nürnberg
Martensstrasse 1, 91058 Erlangen, Germany
https://hpc.fau.de/about-us/people

_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] QE-7.1 and ELPA version

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