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>
_______________________________________________
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
