mirror of https://gitlab.com/QEF/q-e.git
257 lines
10 KiB
Plaintext
257 lines
10 KiB
Plaintext
----------------------------------------------------------------------
|
|
INSTALLATION INSTRUCTIONS
|
|
----------------------------------------------------------------------
|
|
|
|
More detailed instructions can be found in the ESPRESSO User's Guide:
|
|
you can find it in the "Doc/" directory of the ESPRESSO source
|
|
distribution, or download it from http://www.pwscf.org/guide.htm
|
|
|
|
----------------------------------------------------------------------
|
|
|
|
To install ESPRESSO, you must:
|
|
|
|
1. configure the source package for your system, compilers and
|
|
libraries;
|
|
2. compile some or all the executables in the package.
|
|
|
|
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 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).
|
|
|
|
Cross-compilation is theoretically supported, but has never been
|
|
tested; you have to specify the target machine with the "--host"
|
|
option (see below).
|
|
|
|
Cross-compilation probably works, but we don't make guarantees. It
|
|
has been reported to work in one case (compile on PC for NEC SX6); to
|
|
our knowledge, it hasn't been tried by anyone else.
|
|
So that's 100% success...
|
|
|
|
Specifically, "configure" generates the following files:
|
|
|
|
make.sys compilation settings and flags
|
|
make.rules compilation rules
|
|
*/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 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 90, 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="-Vaxlib -O2 -assume byterecl" \
|
|
CC=gcc CFLAGS=-O3 LDFLAGS="-Vaxlib -static"
|
|
|
|
instructs "configure" to use "ifort" as Fortran 90 compiler with flags
|
|
"-Vaxlib -O2 -assume byterecl", "gcc" as C compiler with flags "-O3",
|
|
and to use flags "-Vaxlib -static" when linking. Note that the values
|
|
of FFLAGS and LDFLAGS must be quoted, because they contain 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" and "make.rules.in".
|
|
For more information, see "README.configure".
|
|
|
|
----------------------------------------------------------------------
|
|
LIBRARIES
|
|
|
|
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.
|
|
|
|
ESPRESSO can use the following architecture-specific replacements for
|
|
BLAS and LAPACK:
|
|
|
|
essl for IBM machines
|
|
complib.sgimath for SGI Origin
|
|
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. If "configure" wasn't able to
|
|
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 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 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 fpmd compile FPMD/fpmd.x (Car-Parrinello MD)
|
|
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 nc compile PWNC/pwnc.x (non-colinear magnetism)
|
|
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 fpmd 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 ESPRESSO User's Guide.
|