Difference between revisions of "Espresso"

From UFRC
Jump to navigation Jump to search
Line 27: Line 27:
  
 
===Serial===
 
===Serial===
*intel/2013
+
*intel/2016.0.109
 
*espresso
 
*espresso
  
 
===Parallel (MPI) ===
 
===Parallel (MPI) ===
*intel/2013
+
*intel/2016.0.109
 
*openmpi
 
*openmpi
 
*espresso/5.3.0
 
*espresso/5.3.0

Revision as of 19:20, 14 March 2016

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.

Required Modules

modules documentation

Serial

  • intel/2016.0.109
  • espresso

Parallel (MPI)

  • intel/2016.0.109
  • openmpi
  • espresso/5.3.0

GPU

  • intel/2013
  • openmpi
  • espresso/5.3.0-cuda

System Variables

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

Configuration

See Espresso_Configuration for ESPRESSO configuration details.

PBS Script Example

See Espresso_PBS page for Espresso PBS script examples.