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_ch...@eis.hokudai.ac.jp ----- 2021年8月3日(火) 17:55 Filippo Spiga <spiga.fili...@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_ch...@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_ch...@eis.hokudai.ac.jp >> ----- >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users