Manual configuration

To configure Quantum-ESPRESSO manually, you have to write a working make.sys yourself, and run makedeps.sh to generate */make.depend files.

For make.sys, several templates (each for a different machine type) to start with are provided in the install/ directory: they have names of the form Make.system, where system is a string identifying the architecture and compiler. Currently available systems are:

alpha: HP-Compaq alpha workstations
alphaMPI: HP-Compaq alpha parallel machines
altix: SGI Altix 350/3000 with Linux, Intel compiler
beo_ifc: Linux clusters of PCs, Intel compiler
beowulf: Linux clusters of PCs, Portland compiler
cygwin: Windows PC, Intel compiler
fujitsu: Fujitsu vector machines
hitachi: Hitachi SR8000
hp: HP PA-RISC workstations
hpMPI: HP PA-RISC parallel machines
ia64: HP Itanium workstations
ibm: IBM RS6000 workstations
ibmsp: IBM SP machines
irix: SGI workstations
origin: SGI Origin 2000/3000
pc_abs: Linux PCs, Absoft compiler
pc_ifc: Linux PCs, Intel compiler
pc_lahey: Linux PCs, Lahey compiler
pc_pgi: Linux PCs, Portland compiler
sun: Sun workstations
sunMPI: Sun parallel machines
sxcross: NEC SX-6 (cross-compilation)
t3e: Cray T3E

To select the appropriate templates, you can run:

./configure.old system

where system is the best match to your configuration; configure.old with no arguments prints the up-to-date list of available systems.

That will copy Make.system to make.sys; for convenience, it'll also run makedeps.sh to generate */make.depend files.

Most probably (and even more so if there isn't an exact match to your machine type), you'll have to tweak make.sys by hand. In particular, you must specify the full list of libraries that you intend to link to. You'll also have to set the MYLIB variable to:

blas_and_lapack to compile BLAS and LAPACK from source;
lapack_mkl to use the Intel MKL library;
lapack_t3e to use the LAPACK for Cray T3E;
otherwise, leave it empty.