---------------------------------------------------------------------- INSTALLATION INSTRUCTIONS ---------------------------------------------------------------------- More detailed instructions can be found in the Quantum-ESPRESSO User's Guide: you can find it in the "Doc/" directory of the Quantum-ESPRESSO source distribution, or download it from http://www.pwscf.org/guide.htm ---------------------------------------------------------------------- To install Quantum-ESPRESSO from source, you need C and Fortran-95 compilers (Fortran-90 is not sufficient, but most "Fortran-90" compilers are actually Fortran-95-compliant). If you don't have a commercial Fortran-95 compiler, you may install the free "g95" compiler (http://www.g95.org/): it is still unfinished but already usable. You also need a minimal Unix environment: basically, a command shell (e.g., "bash" or "tcsh") and the "make" and "awk" utilities. Instructions for the impatient: ./configure make all Executable programs (actually, symlinks to them) will be placed in the "bin/" directory. If you have problems or would like to tweak the default settings, read the detailed instructions below. ---------------------------------------------------------------------- CONFIGURE ---------------------------------------------------------------------- To configure the Quantum-ESPRESSO source package, run the "configure" script. It will (try to) detect compilers and libraries available on your machine, and set up things accordingly. Presently it is expected to work on most Linux 32- and 64-bit (Itanium and Opteron) PCs and clusters, IBM SP machines, SGI Origin, some HP-Compaq Alpha machines, Cray X1, Mac OS X. It may work with some assistance also on other architectures (see below). For cross-compilation, you have to specify the target machine with the "--host" option (see below). This feature hasn't been tested extensively, but we've had at least one successful report (compile on PC for NEC SX6). Specifically, "configure" generates the following files: make.sys compilation settings and flags */make.depend dependencies, per source directory "make.depend" files are actually generated by the "makedeps.sh" shell script, that "configure" invokes. If you modify the program sources, you might have to rerun it. You should always be able to compile the Quantum-ESPRESSO suite of programs without having to edit any of the generated files. However you may have to tune "configure" by specifying appropriate environment variables and/or command-line options. Usually the most tricky part is to get external libraries recognized and used: see the next section for details and hints. Environment variables may be set in any of these ways: export VARIABLE=value # sh, bash, ksh ./configure setenv VARIABLE value # csh, tcsh ./configure ./configure VARIABLE=value # any shell Some environment variables that are relevant to "configure" are: ARCH : label identifying the machine type (see below) F90, F77, CC : names of Fortran 95, Fortran 77, and C compilers CPP : source file preprocessor (defaults to "$CC -E") LD : linker (defaults to $F90) CFLAGS, FFLAGS, F90FLAGS, CPPFLAGS, LDFLAGS : compilation flags LIBDIRS : extra directories to search for libraries (see below) For example, the following command line: ./configure F90=ifort FFLAGS="-O2 -assume byterecl" CC=gcc \ CFLAGS=-O3 LDFLAGS=-static instructs "configure" to use "ifort" as Fortran 90 compiler with flags "-O2 -assume byterecl", "gcc" as C compiler with flags "-O3", and to link with flags "-static". Note that the value of FFLAGS must be quoted, because it contains spaces. If your machine type is unknown to "configure", you may use the "ARCH" variable to suggest an architecture among supported ones. Try the one that looks more similar to your machine type; you'll probably have to do some additional tweaking. Currently supported architectures are: linux64 Linux 64-bit machines (Itanium, Opteron) linux32 Linux PCs aix IBM AIX machines mips SGI MIPS machines alpha HP-Compaq alpha machines sparc Sun SPARC machines crayx1 Cray X1 machines mac Apple PowerPC running Mac OS X Finally, "configure" recognizes the following command-line options: --disable-parallel : compile serial code, even if parallel environment is available. --disable-shared : don't use shared libraries: generate static executables. --enable-shared : use shared libraries. --host=target : specify target machine for cross-compilation. "Target" must be a string identifying the architecture that you want to compile for; you can obtain it by running "config.guess" on the target machine. If you want to modify the "configure" script itself (advanced users only!), you'll need GNU Autoconf (http://www.gnu.org/software/autoconf/). Edit the source file "configure.ac", then run Autoconf to regenerate "configure". If you edit "configure" directly, all changes will be lost when you regenerate it. You may also want to edit "make.sys.in". For more information, see "README.configure". ---------------------------------------------------------------------- LIBRARIES Quantum-ESPRESSO makes use of the following external libraries: BLAS (http://www.netlib.org/blas/) and LAPACK (http://www.netlib.org/lapack/) for linear algebra FFTW (http://www.fftw.org/) for Fast Fourier Transforms A copy of the needed routines is provided with the distribution. However, when available, optimized vendor-specific libraries can be used instead: this often yields huge performance gains. Quantum-ESPRESSO can use the following architecture-specific replacements for BLAS and LAPACK: essl for IBM machines complib.sgimath for SGI Origin SCSL for SGI Altix scilib for Cray/T3e sunperf for Sun MKL for Intel Linux PCs ACML for AMD Linux PCs cxml for HP-Compaq Alphas. If none of these is available, we suggest that you use the optimized ATLAS library (http://math-atlas.sourceforge.net/). Note that ATLAS is not a complete replacement for LAPACK: it contains all of the BLAS, plus the LU code, plus the full storage Cholesky code. Follow the instructions in the ATLAS distributions to produce a full LAPACK replacement. Axel Kohlmeyer maintains a set of ATLAS libraries, containing all of LAPACK and no external reference to fortran libraries: http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-linux.html#atlas Sergei Lisenkov reported success and good performances with optimized BLAS by Kazushige Goto. They can be downloaded freely (but not redistributed!) from: http://www.cs.utexas.edu/users/flame/goto/ The FFTW library can also be replaced by vendor-specific FFT libraries, when available, or you can link to a precompiled FFTW library. Please note that you must use FFTW version 2. Support for version 3 is in progress: contact the developers if you want to try. The "configure" script attempts to find optimized libraries, but may fail if they have been installed in non-standard places. You should examine the final value of LIBS (either in the output of "configure", or in the generated "make.sys") to check whether it found all the libraries that you intend to use. If any libraries weren't found, you can specify a list of directories to search in the environment variable LIBDIRS, and rerun "configure"; directories in the list must be separated by spaces. For example: ./configure LIBDIRS="/opt/intel/mkl70/lib/32 /usr/lib/math" If this still fails, you may set the environment variable LIBS manually and retry. For example: ./configure LIBS="-L/usr/lib/math -lfftw -lf77blas -latlas" Beware that in this case, you must specify *all* the libraries that you want to link to. "configure" will blindly accept the specified value, and won't search for any extra libraries. (This is so that if "configure" finds any library that you don't want to use, you can override it.) If you want to use a precompiled FFTW library, the corresponding "fftw.h" include file is also required. That may or may not have been installed on your system together with the library: in particular, most Linux distributions split library packages into ``base'' and ``development'' packages, and include files normally belong to the latter. Thus if you can't find "fftw.h" on your machine, chances are you must install the FFTW development package (how exactly it's called depends on your distribution). If instead the file is there, but "configure" doesn't find it, you may specify its location in the INCLUDEFFTW environment variable. For example: ./configure INCLUDEFFTW="/usr/lib/fftw-2.1.3/fftw" If everything else fails, you'll have to write the "make.sys" file manually: see the Quantum-ESPRESSO User's Guide for instructions. *** Please note *** If you change any settings after a previous (successful or failed) compilation, you must run "make clean" before recompiling, unless you know exactly which routines are affected by the changed settings and how to force their recompilation. ---------------------------------------------------------------------- COMPILE ---------------------------------------------------------------------- There are a few adjustable parameters in "Modules/parameters.f90". The present values will work for most cases. All other variables are dynamically allocated: you do not need to recompile your code for a different system. At your option, you may compile the complete Quantum-ESPRESSO suite of programs (with "make all"), or only some specific programs. "make" with no arguments yields a list of valid compilation targets. Here is a list: make pw compile PW/pw.x (electronic and ionic optimization), PW/memory.x (checks memory usage and tests input) make cp compile CPV/cp.x (Car-Parrinello MD with ultrasoft pseudopotentials) make ph compile PH/ph.x (phonons) make pp compile postprocessing codes in the PP directory make gamma compile Gamma/phcg.x (Gamma-only version of ph.x) make pwcond compile PWCOND/pwcond.x (ballistic conductance) make d3 compile D3/d3.x (third-order energy derivatives) make raman compile Raman/ram.x (Raman cross-section calculation) make tools compile pwtools/* (miscellaneous tools for data analysis) make ld1 compile atomic/ld1.x code for pseudopotential generation make upf compile upftools/* (utilities for pseudopotential conversion) make pwall same as "make pw ph pp d3 raman pwcond gamma tools" make all same as "make pwall ld1 cp upf" make clean remove object files and executables make veryclean remove configuration files too make tar build a tarball of the current source tree For more detailed information, see the Quantum-ESPRESSO User's Guide.