Dimpy: DFT usually scales as N^3 so I'd guess that it will take 5**3=125 times longer than the small system. You would probably gain somewhere due to fewer k-Points, etc. but that's my rough estimate.
Others may have other comments that I welcome... Mike michael at ihpc.a-star.edu.sg<mailto:michael at ihpc.a-star.edu.sg> http://www.sullivan.sg/ From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Dimpy Sharma Sent: Tuesday, July 20, 2010 9:41 PM To: pw_forum at pwscf.org Subject: [Pw_forum] Predicting the cpu time usage for bigger system withour doing the simulation Hi Quantum espresso users. I would like to predict an approximate CPU time usage to finish one scf calculation in quantum espresso for a system with 5 supercells. I have the CPU time usage for the same sytem with one supercell.So are there any possible ways to predict the time needed for more number of supercell (for the same system) required in quantum espresso,without doing the simulations.Can I calcuate it from the following method Tscf= NiterTiter + Tinit Thanks and Regards. Dimpy Dimpy Sharma ETG-Group Tyndall National Institute Cork ________________________________ This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100720/1b25b049/attachment-0001.htm
