[Pw_forum] Computational Speed for pw.x

[Sitangshu Bhattacharya]

Dear Amar,

There are several level of parallelization in QE. You may go through this:
http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node18.html
Additionally, QE is also compatible with V100 Nvidia cuda cores. You may
try that also for your supercell systems.

Regards,

On Thu, Dec 7, 2017 at 12:45 PM, Amar Singh <amarsingh122014 at rediffmail.com>
wrote:

> Dear Friends,
> ​I am trying to vc-relax a 40 atom supercell using a 40 processor/256GB
> RAM (Dell 7910) computer equipped with open-mpi. Following is the command I
> used to run the QE
> ​mpirun pw.x -np 40 < XXX.in > XXX.out
>
> ​​I noticed that the processing speed is slightly better than single
> processor, but nowhere close to expected 30 - 40 times. Also the dynamic
> RAM allocated per process is ~ 950 MB (total ~ 39 GB), the rest > 210 GB
> remains unused.
>
> ​Will be thankful if someone can point out if I am doing anything wrong or
> for any suggestion to improve the performance of the system.
>
> thanks
> ​Amar, DMJR Univ. Chennai
>
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>



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Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
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Nanoscale Electro-Thermal Laboratory,
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