Enabling of Quantum ESPRESSO to Petascale Scientific Challenges
| Main Author: | Ivan Girotto |
|---|---|
| Other Authors: | Nicola Varinia, Filippo Spiga, Carlo Cavazzoni, Layla Martin-Samos, Tommaso Gorni |
| Format: | info publication-workingpaper Journal |
| Terbitan: |
, 2012
|
| Subjects: | |
| Online Access: |
https://zenodo.org/record/807500 |
Daftar Isi:
- In this paper we present development work carried out on Quantum ESPRESSO [1] software package within PRACE-1IP. We describe the different activities performed to enable the Quantum ESPRESSO user community to challenge frontiers of science running extreme computing simulation on European Tier-0 system of current and next generation. There main sections are described: 1) the improvement of parallelization efficiency on two DTF-based applications: Nuclear Magnetic Resonance (NMR) and EXact-eXchange (EXX) calculation; 2) introduction of innovative van der Waals interaction at the ab-initio level; 3) porting of PWscf code to hybrid system equipped with NVIDIA GPU technology.