“The QUANTUM ESPRESSO distribution contains the core packages PWscf (Plane-Wave Self-Consistent Field) and CP (Car-Parrinello) for the calculation of electronic-structure properties within Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set and pseudopotentials.”
The main point in this post is to use Intel Compiler to take the advantage of itself as well as MKL.
For Cray XC30
% module switch PrgEnv-cray PrgEnv-intel
% cd $WORK/setup
% wget http://qe-forge.org/gf/download/frsrelease/173/655/espresso-5.1.1.tar.gz
% tar zxvf espresso-5.1.1.tar.gz
% cd espresso-5.1.1
% ./configure --prefix=$WORK/apps/espresso/5.1.1-intel --enable-parallel --with-scalapack=yes ARCH=crayxt
% make -j 8 pw
% make pw install
Updates
- 2015/02/07: I have just found a new page on JAIST MPC site which contains somewhat "official" way to install Quantum Espresso on Cray XC30 with GNU compilers and Cray's BLAS/SCALAPACK. However, I have no time to verify it now. If you can try it, please leave a comment here on any problem.
