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 <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Nanoscale Electro-Thermal Laboratory, Department of Electrical and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ Institute: http://www.iiita.ac.in/
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