Hi Nick, Thank you for your answer. Yes, you are right. In the output of tbtrans the number of energy points is 43. But how can I know the number ahead? In electrode the k-points are 1x1x10, in system the k-pts are 1x1x100. And I select 121 points in transmission vs energy plot. How transiesta select the final points to be 43? Hope you can answer this so I can use resources efficiently. I appreciate your answer. Thanks.
Yangchuan Graduate research assistant ME | UT Austin On Thu, Aug 18, 2016 at 12:00 AM, Nick Papior <nickpap...@gmail.com> wrote: > This is not surprising, transiesta is only parallelized across energy > points. This means you probably have between 33 and 64 energy points on > your contour. > > 2016-08-17 23:00 GMT+02:00 Yangchuan Li <liyangch...@utexas.edu>: > >> Dear siesta users, >> >> I did a speed up test of transiesta (version 4.0 stable) on a cluster. I >> run a job of 380 atoms with different number of cores. And here is the >> result. The running time doesn't include tbtrans running. >> cores Transiesta >> 32 8h 19m 41s 557ms >> 64 4h 18m 26s 283ms >> 96 4h 20m 11s 997ms >> 128 4h 18m 9s 189ms >> 256 4h 18m 37s 196ms >> 512 4h 19m 8s 984ms >> >> It seems strange because from 32 to 64 I got a perfect speed up, while >> increase the cores from 64 doesn't give me anything. >> So, why this happened and is there a way to speed up more? >> Any comments will be appreciated. Thanks. >> >> Yangchuan >> Graduate research assistant >> ME | UT Austin >> > > > > -- > Kind regards Nick >
