## Run this script as $USER to install Quantum ESPRESSO 5.1.1 first in the home dir of$USER in a rocks linux computer cluster. ## Then make install as su to install it in /share/apps/espresso-5.1.1 # mandatory requirement: make sure that the following libraries and executable are sitting in the following locations when running this script. # If they are not, modify the ./configure option so that SCALAPACK_LIBS, LAPACK_LIBS, BLAS_LIBS, FFT_LIBS, MPI_LIBS points to the right location where they can be found. # ifort # /share/apps/mpich2/intel/bin/mpif90 # /share/apps/intel/Compiler/11.1/072 # /share/apps/fftw3/lib # /share/apps/mpich2/intel/lib #! /bin/bash cd ~/ wget http://www2.fizik.usm.my/configrepo/howto/Quantum%20ESPRESSO/espresso-5.1.1.tar.gz tar -zxvf espresso-5.1.1.tar.gz cd espresso-5.1.1 # ./configure --prefix=/share/apps/espresso-5.1.1 F77=ifort MPIF90="/share/apps/mpich2/intel/bin/mpif90" --enable-openmp=yes --with-scalapack="intel" SCALAPACK_LIBS="-L/share/apps/intel/Compiler/11.1/072/mkl/lib/em64t -I/share/apps/intel/Compiler/11.1/072/include -I/share/apps/intel/Compiler/11.1/072/include/intel64 -I/share/apps/intel/Compiler/11.1/072/mkl/include/em64t/lp64 -I/share/apps/intel/Compiler/11.1/072/mkl/include -L/share/apps/intel/Compiler/11.1/072/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_thread -lmkl_intel_lp64 -lguide" LAPACK_LIBS="-lmkl_solver_lp64 -lmkl_lapack -lmkl_lapack95_lp64" BLAS_LIBS="-lmkl_core -lmkl_blacs_lp64" FFT_LIBS="-L/share/apps/fftw3/lib -lfftw3" MPI_LIBS="-L/share/apps/mpich2/intel/lib" IFLAGS="-I../include -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback" wget http://www2.fizik.usm.my/configrepo/howto/Quantum%20ESPRESSO/make.sys make all make #make install ####### do it as su