Scribd
Upload
69 views1 page

User's Guide For Quantum ESPRESSO: (Version 4.2.0)

The document is a user's guide for Quantum ESPRESSO version 4.2.0. It discusses how to install the software, including downloading, prerequisites, configuration, compilation, and troubleshooting tips. It also covers how to run examples and use the software's parallelization capabilities on parallel machines through different levels of parallelism including parallel input/output.

Uploaded by

sushovan1
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as PDF, TXT or read online on Scribd
Download as pdf or txt
69 views1 page

User's Guide For Quantum ESPRESSO: (Version 4.2.0)

The document is a user's guide for Quantum ESPRESSO version 4.2.0. It discusses how to install the software, including downloading, prerequisites, configuration, compilation, and troubleshooting tips. It also covers how to run examples and use the software's parallelization capabilities on parallel machines through different levels of parallelism including parallel input/output.

Uploaded by

sushovan1
Copyright
© Attribution Non-Commercial (BY-NC)
Available Formats
Download as PDF, TXT or read online on Scribd
Download as pdf or txt
Download as pdf or txt
You are on page 1/ 1

User’s Guide for Quantum ESPRESSO

(version 4.2.0)

Contents
1 Introduction 1
1.1 What can Quantum ESPRESSO do . . . . . . . . . . . . . . . . . . . . . . . 3
1.2 People . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
1.3 Contacts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
1.4 Terms of use . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6

2 Installation 7
2.1 Download . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.2 Prerequisites . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
2.3 configure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
2.3.1 Manual configuration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
2.4 Libraries . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
2.4.1 If optimized libraries are not found . . . . . . . . . . . . . . . . . . . . . 12
2.5 Compilation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
2.6 Running examples . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
2.7 Installation tricks and problems . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
2.7.1 All architectures . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
2.7.2 Cray XT machines . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
2.7.3 IBM AIX . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
2.7.4 Linux PC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
2.7.5 Linux PC clusters with MPI . . . . . . . . . . . . . . . . . . . . . . . . . 20
2.7.6 Intel Mac OS X . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
2.7.7 SGI, Alpha . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21

3 Parallelism 22
3.1 Understanding Parallelism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.2 Running on parallel machines . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.3 Parallelization levels . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23
3.3.1 Understanding parallel I/O . . . . . . . . . . . . . . . . . . . . . . . . . 25

You might also like