Difference between revisions of "Espresso"

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[[Category:Software]]
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[[Category:Software]][[Category:Modeling]]
 
{|<!--CONFIGURATION: REQUIRED-->
 
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|{{#vardefine:app|Espresso}}
 
|{{#vardefine:app|Espresso}}
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<!--Modules-->
 
<!--Modules-->
==Required Modules==
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==Environment Modules==
[[Modules|modules documentation]]
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Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application.
 
 
===Serial===
 
*intel/2013
 
*espresso
 
 
 
===Parallel (MPI) ===
 
*intel/2013
 
*openmpi
 
*espresso
 
  
 
==System Variables==
 
==System Variables==
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See [[Espresso_Configuration]] for ESPRESSO configuration details.
 
See [[Espresso_Configuration]] for ESPRESSO configuration details.
  
==PBS Script Example==
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==SLURM Script Example==
See [[Espresso_PBS]] page for Espresso PBS script examples.
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See [[Espresso_SLURM]] page for Espresso SLURM script examples.
  
 
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Revision as of 16:53, 6 June 2022

Description

Espresso website  
Espresso , Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization), "is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft)." It is a open-source software and developed by join efforts of the DEMOCRITOS National Simulation Center(Trieste), SISSA (Trieste), the CINECA National Supercomputing Center in Bologna, the Ecole Polytechnique Fédérale de Lausanne, the Université Pierre et Marie Curie, the Princeton University, the Massachusetts Institute of Technology, and Oxford University.

Environment Modules

Run module spider Espresso to find out what environment modules are available for this application.

System Variables

  • HPC_ESPRESSO_DIR - installation directory
  • HPC_ESPRESSO_BIN - executable directory
  • ESPRESSO_PSEUDO - database directory

Configuration

See Espresso_Configuration for ESPRESSO configuration details.

SLURM Script Example

See Espresso_SLURM page for Espresso SLURM script examples.