On 4/17/23 09:47, Alireza Ghasemi wrote:
I had set DFLAGS and autotools did not update it, therefore,
"-D__ELPA" was missing during the compilation of LAXlib.
reminder to everybody: do not add any variable setting to "./configure"
unless you are sure that you need it
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.
elpa should scale better than scalapack, but not dramatically better.
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.
-nt has no impact on subspace diagnalization / orthonormalization.
-nd sets the number of processors used by ELPA, so you should notice at
least some difference
Paolo
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
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
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
