I apologize for the delayed response. Indeed this problem is caused by the compiler. At first i tried to use the AMD optimized compiler (AOCC) and libraries (AOCL) according to the AMD manual (https://www.amd.com/en/developer/zen-software-studio/applications/spack/quantum-espresso.html), since then I have recompiled QE several more times on different distributions and in a slightly modified sequence, however in all these attempts I had never managed to do any calculations other than scf. QE compiled with the standard GNU libraries and compilers works fine for me (except for the slower computational speed). If I find a way to resolve the issues with the AMD compiler, I will post an update here.Many thanks for all replies! Sincerely, Kuznetsov Maksim, Masters student, Kazan Federal University.25.03.2024, 13:24, "Lorenzo Paulatto" :
I had this sort of errors with the flang-based compilers, maybe
the new Intel ifx could also cause this ?
On 3/25/24 11:05, Paolo Giannozzi
wrote:
I am
afraid (for you) that the origin of your problem is in your
compiler. There is nothing wrong in your xml file: it looks
exactly like the one that I generate and subsequently read
Paolo
On 3/25/24 09:33, Максим Кузнецов wrote:
25.03.2024, 11:02, "Paolo Giannozzi"
:
I don't see how what you describe may happen, unless:
- you are reading data files produced by earlier code
versions, or
- you are using some exotic, little-tested option.
Please provide the input data and maybe also the xml data
produced in
the scf run
Paolo
On 3/24/24 19:30, Максим Кузнецов wrote:
Dear users,
I encountered the following problem:
sсf calculation works correctly, but when I try to run
nscf
calculation
I get the following error:
Atomic positions and unit cell read from directory:
./out/KFeS2.save/
Message from routine qes_read:symmetriesType:
error reading nsym
%%
Error in routine qes_read: matrixType (10):
required attribute rank not found, can't read
further,
stopping
%%
However all tests in test-suite passed.
QE version 7.3.1
I'll be very grateful for reply!
Sincerely,
Kuznetsov Maksim,
Masters student,
Kazan Federal University.
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e
Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy,
+39-0432-558216
Sincerely,
Kuznetsov Maksim,
Masters student,
Kazan Federal University.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
- https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
,___The Quantum ESPRESSO community stands by the Ukrainianpeople and expresses its concerns about the devastatingeffects that the Russian military offensive has on theircountry 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 users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users-- С уважением, Максим Магистрант кафедры общей физикиИнститута физики ФГАОУ ВО К(П)ФУ,инженер-проектировщикНИЛ Квантовые симуляторы ФГАОУ ВО К(П)ФУ420008, г. Казань, ул. Кремлевская 18. ___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on the
