Compiling Quantum ESPRESSO-2.4.0 with Intel Parallel Studio 2016 on CentOS 6


Before Compilation,

Step 1: Download Quantum ESPRESSO 5.4.0 from Quantum ESPRESSO Download Site

Step 2: Remember to source the Intel Compilers and indicate MKLROOT in your .bashrc

export MKLROOT=/usr/local/intel_2016/mkl/lib
source /usr/local/intel_2016/bin/compilervars.sh intel64

Compilation QE-5.40

Step 3: Make a file call setup.sh and copy the contents inside.

export F90=mpiifort
export F77=mpiifort
export MPIF90=mpiifort
export CC=mpiicc
export CPP="icc -E"
export CFLAGS="-g O3"
export AR=xiar
export BLAS_LIBS=""
export LAPACK_LIBS="-lmkl_blacs_intelmpi_lp64"
export SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
export FFT_LIBS="-L$MKLROOT/intel64"
./configure  --enable-parallel --prefix=/usr/local/espresso-5.4.0
# ./setup.sh
# make all -j 16
# make install

References:

  1. [Pw_forum] Compilation with intel compiler and MKL
  2. Quantum ESPRESSO: Compiling and Choice of Libraries
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