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, MS-Windows PCs. 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 has not been extensively tested, but we had at least one successful report (compilation for NEC SX6 on a PC).

Specifically, configure generates the following files:

make.sys: compilation rules and flags
*/make.depend: dependencies, per source directory
configure.msg: a report of the configuration run

configure.msg is only used by configure to print its final report. It isn't needed for compilation. make.depend files are actually generated by invoking the makedeps.sh shell script. 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 section , ``Libraries'', 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
MPIF90, MPIF77, MPICC: names of parallel compilers
CPP: source file preprocessor (defaults to $CC -E)
LD: linker (defaults to $MPIF90)
CFLAGS, FFLAGS, F90FLAGS, CPPFLAGS, LDFLAGS: compilation flags
LIBDIRS: extra directories to search for libraries (see below)

For example, the following command line:

  ./configure MPIF90=mpf90 FFLAGS="-O2 -assume byterecl" \
              CC=gcc CFLAGS=-O3 LDFLAGS=-static

instructs configure to use mpf90 as Fortran 95 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 machines running Mac OS X
cygwin: MS-Windows PCs with Cygwin

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 (advanced users only!), read the instructions in README.configure first. You'll need GNU Autoconf (http://www.gnu.org/software/autoconf/).