[QE-users] [SUSPECT ATTACHMENT REMOVED] [QE-GPU] OpenMP is not working with my compilation

[Filippo Spiga]

Dear Takahiro,

if the cluster supports containers, you could try to deploy the Quantum
ESPRESSO on the NVIDIA GPU Cloud (NCG). See here:
https://ngc.nvidia.com/catalog/containers/hpc:quantum_espresso (latest
version uploaded is v6.7)

Make sure you run the calculation *only* on the socket where the GPU is
attached. Consult your HPC centre User Support team to understand how to do
it.

--
Filippo SPIGA ~ http://fspiga.github.io ~ skype: filippo.spiga


On Mon, 2 Aug 2021 at 00:01, Takahiro Chiba <
takahiro_chiba at eis.hokudai.ac.jp> wrote:

> Dear experienced users,
>
> I have trouble in utilizing OpenMP with my compilation. From the
> output file, pw.x 6.8 recognizes "OMP_NUM_THREADS=2", but it took same
> time as "OMP_NUM_THREADS=1", and according to PBS batch queue, only
> 100% (not 200%) of CPU is used. Therefore, QE 6.8 with GPU is not as
> fast as expected.
>
> I used nvidia HPC SDK 20.9, cuda 10.1, and Intel MKL 2021.2. The node
> has two Xeon Gold 6248, one Tesla V100 32GB, and 768GB of RAM.
> Benchmark results and make.inc are attached as tarball.
>
> Could you please point out my mistake?
>
> ---Sender---
> Takahiro Chiba
> 1st-year student at grad. school of chem. sci. and eng., Hokkaido Univ.
> Expected graduation date: Mar. 2023
> takahiro_chiba at eis.hokudai.ac.jp
> -----
> _______________________________________________
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> users mailing list users at lists.quantum-espresso.org
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