Espresso Configuration

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Espresso 5.2.0 Compile Configuration

Serial Version

Building Espresso 5.2.0 serial version requires the following configuration:

Extract the Espresso.version.tar.gz file
$ cd Espresso.version/
$ ./configure --prefix=/apps/intel/2013/espresso/5.2.0/bin CC=icc CXX=icpc F77=ifort F90=ifort FC=ifort --disable-parallel FFT_LIBS="/apps/intel/2013/fftw/3.3.3/lib -lfftw3" LAPACK_LIBS="/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64 --lmkl_intel_lp64"
$ make all
$ cd PW/tests/
$ pw.x -i dipole.in

These instructions will compile the program and run the test "pw.x" with input file "dipole.in".

Parallel Version

Building Espresso 5.2.0 parallel version requires the following configuration:

Extract the Espresso.version.tar.gz file
$ cd Espresso.version/
$ ./configure --prefix=/apps/intel/2013/openmpi/1.6.5/espresso/bin CC=mpicc CXX=mpicxx F77=mpif77 F90=mpif90 FC=mpif90 --enable-parallel FFT_LIBS=-L/apps/intel/2013/openmpi/1.6.5/fftw/3.3.3/lib -lfftw3 LAPACK_LIBS=-L/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64 -lmkl_intel_lp64
$ make all
$ cd PW/tests/
$ mpirun -np 6 pw.x -i dipole.in

These instructions will compile the program and run the test "pw.x" with input file "dipole.in" using 6 processors.