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2.2 Prerequisites

To install QUANTUM ESPRESSO from source, you need first of all a minimal Unix environment: basically, a command shell (e.g., bash or tcsh) and the utilities make, awk, sed. MS-Windows users need to have Cygwin (a UNIX environment which runs under Windows) installed: see http://www.cygwin.com/. Note that the scripts contained in the distribution assume that the local language is set to the standard, i.e. "C"; other settings may break them. Use export LC_ALL=C (sh/bash) or setenv LC_ALL C (csh/tcsh) to prevent any problem when running scripts (including installation scripts).

Second, you need C and Fortran-95 compilers. For parallel execution, you will also need MPI libraries and a parallel (i.e. MPI-aware) compiler. For massively parallel machines, or for simple multicore parallelization, an OpenMP-aware compiler and libraries are also required.

Big machines with specialized hardware (e.g. IBM SP, CRAY, etc) typically have a Fortran-95 compiler with MPI and OpenMP libraries bundled with the software. Workstations or ``commodity'' machines, using PC hardware, may or may not have the needed software. If not, you need either to buy a commercial product (e.g Portland) or to install an open-source compiler like gfortran or g95. Note that several commercial compilers are available free of charge under some license for academic or personal usage (e.g. Intel, Sun).


next up previous contents
Next: 2.3 configure Up: 2 Installation Previous: 2.1 Download   Contents
paolo giannozzi 2015-03-08