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Contents
Contents
User's Guide for
Q
UANTUM
ESPRESSO (v.6.3)
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 Libraries for accelerators
2.4.0.5 HDF5
2.4.0.6 Other libraries
2.4.0.7 If optimized libraries are not found
2.5 Compilation
2.6 Running tests and examples
2.6.1 Test-suite
2.6.2 Examples
2.7 Installation tricks and problems
2.7.1 All architectures
2.7.2 Intel Xeon Phi
2.7.3 Cray machines
2.7.4 IBM BlueGene
2.7.5 Linux PC
2.7.5.1 Linux PCs with gfortran
2.7.5.2 Linux PCs with Intel compiler (ifort)
2.7.5.3 Linux PCs with MKL libraries
2.7.5.4 Linux PCs with ACML libraries
2.7.6 Linux PC clusters with MPI
2.7.7 Microsoft Windows
2.7.8 Mac OS
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
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