Quantum ESPRESSO Compilation

Quantum ESPRESSO Source Code

You can get the source code from:

http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18

Lyuwen’s Instruction for Compilation

1. This package is very simple to configure, just run the following command

./configure \
    MPIF90=mpiifort \
    --prefix=${HOME} \
    --with-scalapack=intel \
    FFT_LIBS=${HOME}/lib/libfftw3xf_intel.a \
    --enable-parallel #--enable-openmpi # since we are using impi or mpich

The configure code will figure out the intel composer in our in-house cluster. But for Habanero and Yeti, it seems it only able to reads automatically from intel-parallel-studio/2015, one may specify SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 for intel-parallel-studio/2017 to use scalapack. One can easily check the libraries linked after compilation by using ldd command.

1. Compiling everything

make all

1. Compiling some part of the quantum espresso, you can find instrunctions by simply type make. The command for compiling only PWscf and PHonon is as follows

make pw ph

1. Currently Quantum ESPRESSO does not support force computation for LDA+U. Thus, relaxation and phonon computation is impossble for now.