wiki.chpc.ac.za

User Tools

Site Tools

You are here: start » acelab » quantum_espresso
Trace: • quantum_espresso • practicalhpc2022
acelab:quantum_espresso

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision 		Previous revision
acelab:quantum_espresso [2015/09/02 12:20]
mcawood 		acelab:quantum_espresso [2021/12/09 16:42] (current)
Line 1: Line 1:
-==General Info==+===General Info===
  
 Quantum ESPRESSO is a software suite for ab initio quantum chemistry methods of electronic-structure calculation and materials modeling, distributed for free under the GNU General Public License. It is based on Density Functional Theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization. [[https://en.wikipedia.org/wiki/Quantum_ESPRESSO|source]] Quantum ESPRESSO is a software suite for ab initio quantum chemistry methods of electronic-structure calculation and materials modeling, distributed for free under the GNU General Public License. It is based on Density Functional Theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization. [[https://en.wikipedia.org/wiki/Quantum_ESPRESSO|source]]
  
-==Useful Links==+===Useful Links===
  
 Quantum ESPRESSO user's guide: [[http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide.pdf]] \\ Quantum ESPRESSO user's guide: [[http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide.pdf]] \\
Line 9: Line 9:
 QE-GPU Git page: [[https://github.com/fspiga/QE-GPU]]  QE-GPU Git page: [[https://github.com/fspiga/QE-GPU]] 
  
-==Installation Guide== +===Installation Guide=== 
  
 Setup: Setup:
Line 36: Line 36:
   make -j10 pw   make -j10 pw
  
-==Benchmark==+===Benchmark===
  
   cd ~/QUANTUM   cd ~/QUANTUM
Line 52: Line 52:
  
 A Dell C4130 with 24 Haswell cores completed this problem in 40m40s. A Dell C4130 with 24 Haswell cores completed this problem in 40m40s.
- 
/app/dokuwiki/data/attic/acelab/quantum_espresso.1441189232.txt.gz · Last modified: 2021/12/09 16:42 (external edit)

Page Tools

Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 3.0 Unported
CC Attribution-Noncommercial-Share Alike 3.0 Unported Donate Powered by PHP Valid HTML5 Valid CSS Driven by DokuWiki