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Contents
Contents
User's Guide for Q
UANTUM
ESPRESSO
(version 5.0.2)
Contents
1 Introduction
1.1 People
1.2 Contacts
1.3 Guidelines for posting to the mailing list
1.4 Terms of use
2 Installation
2.1 Download
2.2 Prerequisites
2.3
configure
2.3.1 Manual configuration
2.4 Libraries
2.4.0.1 BLAS and LAPACK
2.4.0.2 FFT
2.4.0.3 MPI libraries
2.4.0.4 Other libraries
2.4.0.5 If optimized libraries are not found
2.5 Compilation
2.6 Running tests and examples
2.7 Installation tricks and problems
2.7.1 All architectures
2.7.2 Cray XE and XT machines
2.7.3 IBM AIX
2.7.4 IBM BlueGene
2.7.5 Linux PC
2.7.5.1 Linux PCs with Portland compiler (pgf90)
2.7.5.2 Linux PCs with Pathscale compiler
2.7.5.3 Linux PCs with gfortran
2.7.5.4 Linux PCs with g95
2.7.5.5 Linux PCs with Sun Studio compiler
2.7.5.6 Linux PCs with AMD Open64 suite
2.7.5.7 Linux PCs with Intel compiler (ifort)
2.7.5.8 Linux PCs with MKL libraries
2.7.5.9 Linux PCs with ACML libraries
2.7.6 Linux PC clusters with MPI
2.7.7 Intel Mac OS X
2.7.7.1 Intel Mac OS X with ifort
2.7.7.2 Intel Mac OS X 10.4 with g95 and gfortran
2.7.7.3 Detailed installation instructions for Mac OS X 10.6
2.7.7.4 Compilation with GNU compilers
2.7.7.5 Compilation with Intel compilers
3 Parallelism
3.1 Understanding Parallelism
3.2 Running on parallel machines
3.3 Parallelization levels
3.3.0.1 About communications
3.3.0.2 Choosing parameters
3.3.0.3 Massively parallel calculations
3.3.1 Understanding parallel I/O
3.4 Tricks and problems
3.4.0.1 Trouble with input files
3.4.0.2 Trouble with MKL and MPI parallelization
3.4.0.3 Trouble with compilers and MPI libraries
About this document ...
Build Daemon user 2013-10-21