quantum-espresso/install

 Info by Lorenzo Paulatto  http://www-int.impmc.upmc.fr/~paulatto/
 Dec. 2012, valid for QE 5.0.2 and 4.3.2
 on ADA machine of French computing center IDRIS: http://www.idris.fr/ada/
 Configuration: IBM + Intel MKL


 Until a pre-compiled version of Intel MKL FFTW3 is made available you will
 have to compile the interface yourself:
   MKLBASE=$(cd $(dirname $(which ifort))/../../mkl; pwd)
   cp -r $MKLBASE/interfaces/fftw3xf/ $HOME/
   cd $HOME/fftw3xf/
   make libintel64
 these steps will create an Intel FFTW3 library in "$HOME/fftw3xf/".
 It is not clear if this library is any faster than stock FFTW3 but at least 
 it does no harm. You can also ignore this part and not set FFT_LIBS, 
 using internal FFTW3 instead.

 Proceed with configure:
   export AR=xiar 
   export MPIF90=mpiifort 
   export FFT_LIBS="-L$HOME/fftw3xf -lfftw3xf_intel" 
   export SCALAPACK_LIBS="-mkl=cluster"
   export BLAS_LIBS="-mkl=cluster"
   export LAPACK_LIBS="-mkl=cluster"
   ./configure
 Then proceed with make as usual.

  Notes:
   * setting AR=xiar is only needed if you want to enable multi-file optimisation (i.e. with -fast)
     however, I never found this optimisation to be any effective, it does not hurt to try but
     compilation time will increase a lot.
   * currently, the mkl variables are not properly set in the computing nodes, you should add
     something like this at the beginning of your job script or in your .bashrc:
     . /gpfs4l/smplocal/opt/intel/composer_xe_2011_sp1.6.233/mkl/bin/mklvars.sh intel64
     do not forget the "." at the beginning! I'm confident this will be fixed soon anyway.
   * just setting SCALAPACK_LIBS="-mkl=cluster" is enough to compile, but leaving BLAS_LIBS
     or LAPACK_LIBS empty will pull in MKL libraries linked with the wrong MPI implementation.
   * alternatively, if you do not want scalapack, you can set --without-scalapack and set 
     BLAS_LIBS="-mkl=sequential" and LAPACK_LIBS="-mkl=sequential".

 Below is the my working make.sys file. If you use it, do not forget to edit FFT_LIBS and TOPDIR
 according to your path.

###################################################################
# make.sys.  Generated from make.sys.in by configure.

# compilation rules

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

# most fortran compilers can directly preprocess c-like directives: use
#       $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
#       $(CPP) $(CPPFLAGS) $< -o $*.F90 
#       $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!

.f90.o:
        $(MPIF90) $(F90FLAGS) -c $<

# .f.o and .c.o: do not modify

.f.o:
        $(F77) $(FFLAGS) -c $<

.c.o:
        $(CC) $(CFLAGS)  -c $<


# DFLAGS  = precompilation options (possible arguments to -D and -U)
#           used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas 

MANUAL_DFLAGS  =
DFLAGS         =  -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK $(MANUAL_DFLAGS)
FDFLAGS        = $(DFLAGS)

# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include

IFLAGS         = -I../include

# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS

MOD_FLAG      = -I

# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90 
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS

MPIF90         = mpiifort
#F90           = ifort
CC             = icc
F77            = ifort

# C preprocessor and preprocessing flags - for explicit preprocessing, 
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS

CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)

# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax

CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS         = -O2 -assume byterecl -g -traceback -par-report0 -vec-report0

# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack

FFLAGS_NOOPT   = -O0 -assume byterecl -g -traceback

# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo

FFLAGS_NOMAIN   = -nofor_main

# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty

LD             = mpiifort
LDFLAGS        = 
LD_LIBS        = 

# External Libraries (if any) : blas, lapack, fft, MPI

# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal

BLAS_LIBS      = -mkl=cluster
BLAS_LIBS_SWITCH = external

# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

LAPACK_LIBS    = -mkl=cluster
LAPACK_LIBS_SWITCH = external

ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS = -mkl=cluster

# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)

FFT_LIBS       =  -L/smphome/rech/vad/rvad010/fftw3xf -lfftw3xf_intel

# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)

MPI_LIBS       = 

# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS

MASS_LIBS      = 

# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv

AR             = xiar
ARFLAGS        = ruv

# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo

RANLIB         = ranlib

# all internal and external libraries - do not modify

FLIB_TARGETS   = all

LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a 
LIBS           = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)

# wget or curl - useful to download from network
WGET = wget -O

# topdir for linking espresso libs with plugins
TOPDIR = /smphome/rech/vad/rvad010/espresso-fast