Hello Sean
I checked on galileo-100 on CINECA. Scalapack with intelmpi works fine.
except for the -DCMAME_BULID_TYPE spec, that I overlooked, I used cmake
with your same options.
both cmake and autoconf build systems are fully supported and
functional, so use the one that suits you better without worries.
I have maybe used a slightly newer version of the tool chain (2021.5)
may I ask how many nodes and ranks have you used ?
regards
Pietro
On 03/05/23 18:14, Anderson, Sean wrote:
Hi QE Users,
I have been having a lot of trouble with QE 7.2 using IMPI and MKL
SCALAPACK from the oneAPI (2021.2). This is a toolchain that I have
used many times before for other codes (ABINIT, VASP, etc.) with no
issues, so I am confident that the toolchain is working and good.
An example build process is as follows:
module load compilers/gcc/10.2.0
source /opt/intel/oneapi/setvars.sh
cd qe-7.2 && mkdir -p build && cd build
cmake -DCMAKE_BUILD_TYPE=RelWithDebInfo \
-DCMAKE_C_COMPILER=mpiicc \
-DCMAKE_Fortran_COMPILER=mpiifort \
-DQE_ENABLE_MPI=on \
-DQE_ENABLE_SCALAPACK=on \
-DENABLE_SCALAPACK_MPI=on \
..
make -j8 all
This procedure will generate the expected binaries that pass all of
the "system--pw" and "system--cp" tests. That said, all production
calculations hang at the Davidson diagonalization step. This does NOT
occur if I disable SCALAPACK, so it would seem that the problem stems
from there. I have confirmed that the generated linker lines are
correct, that everything is linked after building, and that all
dependencies are present at run-time.
Switching over to OMPI (4.1.1) + MKL SCALPACK works fine and does not
hang at the aforementioned diagonalization.
Two questions:
1. Is CMake the preferred method for building? I have had far more
success with CMake over the traditional 'make/make.inc'.
2. Has anyone else encountered similar issues with the aforementioned
oneAPI toolchain? Any help would be greatly appreciated.
Thanks!
------------------
Sean Anderson, PhD
The HPC Team
Information Systems, WFU
[email protected]
c 336.486.9338; w 336.758.6462
Book an Appointment <https://calendar.app.google/iWacKvukvAUbXLSf9>
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_______________________________________________
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_______________________________________________
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
