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<H2><A NAME="SECTION00033000000000000000">
2.3 <TT>configure</TT></A>
</H2>

<P>
To install the Q<SMALL>UANTUM </SMALL>ESPRESSO source package, run the <TT>configure</TT> script. This is actually a wrapper to the true <TT>configure</TT>,
located in the <TT>install/</TT> subdirectory. <TT>configure</TT> 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 PCs (all Intel and AMD CPUs) and 
PC clusters, SGI Altix, IBM SP and BlueGene machines, NEC SX, Cray XT
machines, Mac OS X, MS-Windows PCs, and (for experts!) on several 
GPU-accelerated hardware. 

<P>
Instructions for the impatient:
<PRE>
    cd espresso-X.Y.Z/
    ./configure
     make all
</PRE>
Symlinks to executable programs will be placed in the
<TT>bin/</TT>
subdirectory. Note that both C and Fortran compilers must be in your execution
path, as specified in the PATH environment variable.
Additional instructions for special machines:

<P>
<TABLE CELLPADDING=3>
<TR><TD ALIGN="LEFT"><TT>./configure ARCH=crayxt4</TT></TD>
<TD ALIGN="LEFT">for CRAY XT machines</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>./configure ARCH=necsx</TT></TD>
<TD ALIGN="LEFT">for NEC SX machines</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>./configure ARCH=ppc64-mn</TT></TD>
<TD ALIGN="LEFT">PowerPC Linux + xlf (Marenostrum)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>./configure ARCH=ppc64-bg</TT></TD>
<TD ALIGN="LEFT">IBM BG/P (BlueGene)</TD>
</TR>
</TABLE>

<P>
<TT>configure</TT> generates the following files:

<P>
<TABLE CELLPADDING=3>
<TR><TD ALIGN="LEFT"><TT>make.sys</TT></TD>
<TD ALIGN="LEFT">compilation rules and flags (used by <TT>Makefile</TT>)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>install/configure.msg</TT></TD>
<TD ALIGN="LEFT">a report of the configuration run (not needed for compilation)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>install/config.log</TT></TD>
<TD ALIGN="LEFT">detailed log of the configuration run (may be needed for debugging)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>include/fft_defs.h</TT></TD>
<TD ALIGN="LEFT">defines fortran variable for C pointer (used only by FFTW)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>include/c_defs.h</TT></TD>
<TD ALIGN="LEFT">defines C to fortran calling convention</TD>
</TR>
<TR><TD ALIGN="LEFT">&nbsp;</TD>
<TD ALIGN="LEFT">and a few more definitions used by C files</TD>
</TR>
</TABLE>
<BR>
NOTA BENE: unlike previous versions, <TT>configure</TT> no longer runs the 
<TT>makedeps.sh</TT> shell script that updates dependencies. If you modify the  
sources, run <TT>./install/makedeps.sh</TT> or type <TT>make depend</TT>
to update files <TT>make.depend</TT> in the various subdirectories.

<P>
You should always be able to compile the Q<SMALL>UANTUM </SMALL>ESPRESSO suite
of programs without having to edit any of the generated files. However you
may have to tune <TT>configure</TT> by specifying appropriate environment variables
and/or command-line options. Usually the tricky part is to get external
libraries recognized and used: see Sec.<A HREF="node11.html#Sec:Libraries">2.4</A>
for details and hints.

<P>
Environment variables may be set in any of these ways:
<PRE>
     export VARIABLE=value; ./configure             # sh, bash, ksh
     setenv VARIABLE value; ./configure             # csh, tcsh
     ./configure VARIABLE=value                     # any shell
</PRE>
Some environment variables that are relevant to <TT>configure</TT> are:

<P>
<TABLE CELLPADDING=3>
<TR><TD ALIGN="LEFT"><TT>ARCH</TT></TD>
<TD ALIGN="LEFT">label identifying the machine type (see below)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>F90, F77, CC</TT></TD>
<TD ALIGN="LEFT">names of Fortran 95, Fortran 77, and C compilers</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>MPIF90</TT></TD>
<TD ALIGN="LEFT">name of parallel Fortran 95 compiler (using MPI)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>CPP</TT></TD>
<TD ALIGN="LEFT">source file preprocessor (defaults to $CC -E)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>LD</TT></TD>
<TD ALIGN="LEFT">linker (defaults to $MPIF90)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>(C,F,F90,CPP,LD)FLAGS</TT></TD>
<TD ALIGN="LEFT">compilation/preprocessor/loader flags</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>LIBDIRS</TT></TD>
<TD ALIGN="LEFT">extra directories where to search for libraries</TD>
</TR>
</TABLE>
<BR>
For example, the following command line:
<PRE>
     ./configure MPIF90=mpf90 FFLAGS="-O2 -assume byterecl" \
                  CC=gcc CFLAGS=-O3 LDFLAGS=-static
</PRE>
instructs <TT>configure</TT> to use <TT>mpf90</TT> as Fortran 95 compiler 
with flags <TT>-O2 -assume byterecl</TT>, <TT>gcc</TT> as C compiler with 
flags <TT>-O3</TT>, and to link with flag <TT>-static</TT>. 
Note that the value of <TT>FFLAGS</TT> must be quoted, because it contains
spaces. NOTA BENE: do not pass compiler names with the leading path
included. <TT>F90=f90xyz</TT> is ok, <TT>F90=/path/to/f90xyz</TT> is not. 
Do not use
environmental variables with <TT>configure</TT> unless they are needed! try
<TT>configure</TT> with no options as a first step.

<P>
If your machine type is unknown to <TT>configure</TT>, you may use the 
<TT>ARCH</TT>
variable to suggest an architecture among supported ones. Some large
parallel machines using a front-end (e.g. Cray XT) will actually
need it, or else <TT>configure</TT> will correctly recognize the front-end
but not the specialized compilation environment of those
machines. In some cases, cross-compilation requires to specify the target machine with the
<TT>-host</TT> option. This feature has not been extensively
tested, but we had at least one successful report (compilation 
for NEC SX6 on a PC). Currently supported architectures are:

<P>
<TABLE CELLPADDING=3>
<TR><TD ALIGN="LEFT"><TT>ia32</TT></TD>
<TD ALIGN="LEFT">Intel 32-bit machines (x86) running Linux</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>ia64</TT></TD>
<TD ALIGN="LEFT">Intel 64-bit (Itanium) running Linux</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>x86_64</TT></TD>
<TD ALIGN="LEFT">Intel and AMD 64-bit running Linux - see note below</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>aix</TT></TD>
<TD ALIGN="LEFT">IBM AIX machines</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>solaris</TT></TD>
<TD ALIGN="LEFT">PC's running SUN-Solaris</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>sparc</TT></TD>
<TD ALIGN="LEFT">Sun SPARC machines</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>crayxt4</TT></TD>
<TD ALIGN="LEFT">Cray XT4/XT5/XE machines</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>mac686</TT></TD>
<TD ALIGN="LEFT">Apple Intel machines running Mac OS X</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>cygwin</TT></TD>
<TD ALIGN="LEFT">MS-Windows PCs with Cygwin</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>necsx</TT></TD>
<TD ALIGN="LEFT">NEC SX-6 and SX-8 machines</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>ppc64</TT></TD>
<TD ALIGN="LEFT">Linux PowerPC machines, 64 bits</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>ppc64-mn</TT></TD>
<TD ALIGN="LEFT">as above, with IBM xlf compiler</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>ppc64-bg</TT></TD>
<TD ALIGN="LEFT">IBM BlueGene</TD>
</TR>
</TABLE>
<BR><EM>Note</EM>: <TT>x86_64</TT> replaces <TT>amd64</TT> since v.4.1. 
Cray Unicos machines, SGI 
machines with MIPS architecture, HP-Compaq Alphas are no longer supported
since v.4.2; PowerPC Macs are no longer
supported since v.5.0.
Finally, <TT>configure</TT> recognizes the following command-line options:
<BR><TABLE CELLPADDING=3>
<TR><TD ALIGN="LEFT"><TT>-enable-parallel</TT></TD>
<TD ALIGN="LEFT">compile for parallel (MPI) execution if possible (default: yes)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>-enable-openmp</TT></TD>
<TD ALIGN="LEFT">compile for OpenMP execution if possible (default: no)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>-enable-shared</TT></TD>
<TD ALIGN="LEFT">use shared libraries if available (default: yes;</TD>
</TR>
<TR><TD ALIGN="LEFT">&nbsp;</TD>
<TD ALIGN="LEFT">"no" is implemented, untested, in only a few cases)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>-enable-debug</TT></TD>
<TD ALIGN="LEFT">compile with debug flags (only for selected cases; default: no)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>-disable-wrappers</TT></TD>
<TD ALIGN="LEFT">disable C to fortran wrapper check (default: enabled)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>-enable-signals</TT></TD>
<TD ALIGN="LEFT">enable signal trapping (default: disabled)</TD>
</TR>
</TABLE>
<BR>
and the following optional packages:
<BR><TABLE CELLPADDING=3>
<TR><TD ALIGN="LEFT"><TT>-with-internal-blas</TT></TD>
<TD ALIGN="LEFT">compile with internal BLAS (default: no)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>-with-internal-lapack</TT></TD>
<TD ALIGN="LEFT">compile with internal LAPACK (default: no)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>-with-scalapack=no</TT></TD>
<TD ALIGN="LEFT">do not use ScaLAPACK (default: yes)</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>-with-scalapack=intel</TT></TD>
<TD ALIGN="LEFT">use ScaLAPACK for Intel MPI (default:OpenMPI)</TD>
</TR>
</TABLE>
<BR>
If you want to modify the <TT>configure</TT> script (advanced users only!), 
see the Developer Manual.

<P>

<H3><A NAME="SECTION00033100000000000000"></A>
<A NAME="SubSec:manconf"></A>
<BR>
2.3.1 Manual configuration
</H3>
If <TT>configure</TT> stops before the end, and you don't find a way to fix
it, you have to write working <TT>make.sys</TT>, <TT>include/fft_defs.h</TT>
and <TT>include/c_defs.h</TT> files. 
For the latter two files, follow the explanations in 
<TT>include/defs.h.README</TT>.

<P>
If <TT>configure</TT> has run till the end, you should need only to
edit <TT>make.sys</TT>. A few sample <TT>make.sys</TT> files
are provided in <TT>install/Make.</TT><EM>system</EM>. The template used 
by <TT>configure</TT> is also found there as <TT>install/make.sys.in</TT> 
and contains explanations of the meaning
of the various variables. Note that you may need 
to select appropriate preprocessing flags
in conjunction with the desired or available
libraries (e.g. you need to add <TT>-D__FFTW</TT> to <TT>DFLAGS</TT>
if you want to link internal FFTW). For a correct choice of preprocessing 
flags, refer to the documentation in <TT>include/defs.h.README</TT>.

<P>
NOTA BENE: If you change any settings (e.g. preprocessing,
compilation flags) 
after a previous (successful or failed) compilation, you must run 
<TT>make clean</TT> before recompiling, unless you know exactly which 
routines are affected by the changed settings and how to force their recompilation.

<P>
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