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El Capitan drinks Quantum Espresso

To compile a slow version of quantum espresso for an iMac: i) Download last version, and extract somewhere. ii), use this script, “qe_conf.sh”:


FL=-L/opt/local/lib -lfftw3
CC=gcc
F77=gfortran
LAPACK_LIBS=-L/lapack-folder -llapack -lrefblas
BLAS_LIBS=-L/lapack-folder -lrefblas

./configure CC=$CC F77=$F77 LAPACK_LIBS=$LAPACK_LIBS
  BLAS_LIBS=$BLAS_LIBS FFT_LIBS=$FL –enable-openmp

If you don’t have fftw libs type in a terminal “sudo port install fftw-3“. Follow the steps from previous post to get consistent mpi commands. iii), Build your module typing “make X”, where X = pw, ph, pwcond, etc. Note: There is an ATLAS package that can be installed with port, but I don’t know yet how much it will speed up the computations.