QUANTUM ESPRESSO makes use of the following external libraries:
MKL for Intel CPUs
ACML for AMD CPUs
ESSL for IBM machines
SCSL for SGI Altix
SUNperf for Sun
If none of these is available, we suggest that you use the optimized ATLAS
library: see
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.
Sergei Lisenkov reported success and good performances with optimized
BLAS by Kazushige Goto. The library is now available under an
open-source license: see the GotoBLAS2 page at
http://www.tacc.utexas.edu/tacc-software/gotoblas2/.
Intel DFTI from MKLconfigure will first search for vendor-specific FFT libraries; if none is found, it will search for an external FFTW v.3 library; if none is found, it will fall back to the internal copy of FFTW.
IBM ESSL
NEC ASL
If you have recent versions (v.10 or later) of MKL installed, you may use the FFTW3 interface provided with MKL. This can be directly linked in MKL distributed with v.12 of the Intel compiler. In earlier versions, only sources are distributed: you have to compile them and to modify file make.sys accordingly (MKL must be linked after the FFTW-MKL interface).
In order to use Intel DFTI from MKL, you need to add -D__DFTI to DFLAGS in the make.sys file.
If some library was not 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 some or all of the *_LIBS variables manually and retry. For example:
./configure BLAS_LIBS="-L/usr/lib/math -lf77blas -latlas_sse"Beware that in this case, configure will blindly accept the specified value, and won't do any extra search.