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acelab:quantum_espresso [2015/09/02 12:19]
mcawood 		acelab:quantum_espresso [2021/12/09 16:42] (current)
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-==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]] \\
 QE-GPU Home page: [[http://qe-forge.org/gf/project/q-e-gpu/]] \\ QE-GPU Home page: [[http://qe-forge.org/gf/project/q-e-gpu/]] \\
-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:
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   make -j10 pw   make -j10 pw
  
-==Benchmark==+===Benchmark===
  
   cd ~/QUANTUM   cd ~/QUANTUM
   mkdir tests   mkdir tests
      
-Download this test case: [[File: Cppw-bench-med.tar.gz]]+Download this test case: [[http://wiki.chpc.ac.za/_media/acelab:cppw-bench-med.tar.gz|cppw-bench-med.tar.gz]]
  
   tar -xf Cppw-bench-med.tar.gz   tar -xf Cppw-bench-med.tar.gz
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 A Dell C4130 with 24 Haswell cores completed this problem in 40m40s. A Dell C4130 with 24 Haswell cores completed this problem in 40m40s.
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/app/dokuwiki/data/attic/acelab/quantum_espresso.1441189178.txt.gz · Last modified: 2021/12/09 16:42 (external edit)

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