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

[Takahiro Chiba]

Dear Spiga,

Thank you for the reply. I will ask admin how to do that.

---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
-----

2021年8月3日(火) 17:55 Filippo Spiga <spiga.filippo at gmail.com>:
>
> 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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>
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