Quantum Espresso 6.1 설치 기록

$ tar xvzf qe-6.1.tar.gz 

$ cd qe-6.1

$ unset LD_LIBRARY_PATH

$ module load  compiler/intel-2017  cuda/8.0 cudampi/mvapich2-2.2

$ export FC=mpif90 

$ export CC=mpicc 

$ export F77=mpif90 

$ export EXTLIB_FLAGS="-mkl=sequential"

$ export CFLAGS="-O3 -ip -ftz -xAVX -fPIC -shared-intel"

$ export FFLAGS="-O3 -ip -ftz -xAVX -fPIC -shared-intel"

$ export FCFLAGS="-O3 -ip -ftz -xAVX -fPIC -shared-intel"

$ ./configure --prefix=$HOME/applications/espresso/6.1/intel/2017/mvapich2/2.2 \

  --enable-parallel --with-scalapack=no \

  FFT_LIBS=/applic/compilers/intel/2017/mkl/lib/intel64/libfftw3xf_intel.a

$ vi make.inc

$ make all

$ make install

[Edit the make.inc file]

IFLAGS = -I$(TOPDIR)/include -I../include/ -I/applic/compilers/intel/2017/mkl/include \

             -I/applic/compilers/intel/2017/mkl/include/fftw