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