http://blog.pras.my.id/tags/material/Recent content in Material on Pras' LabsHugoen-usWed, 19 Feb 2014 07:00:00 +0000http://blog.pras.my.id/blogs/2014-02-19-quantum-espresso-5-0-3-using-intel-math-kernel-library-11-0-optimization/Wed, 19 Feb 2014 07:00:00 +0000http://blog.pras.my.id/blogs/2014-02-19-quantum-espresso-5-0-3-using-intel-math-kernel-library-11-0-optimization/<p><a href="http://www.quantum-espresso.org/">Quantum Espresso</a> is a software for electronic-structure calculations and materials modeling at the nanoscale. The installation of Quantum Espresso is quite easy because it includes external libraries which it needs. But we are encouraged to install Quantum Espresso using our own machine optimized external libraries such as <a href="http://en.wikipedia.org/wiki/Basic_Linear_Algebra_Subprograms">Basic Linear Algebra Subprograms (BLAS)</a>, <a href="http://en.wikipedia.org/wiki/LAPACK">Linear Algebra Package (LAPACK)</a>, <a href="http://en.wikipedia.org/wiki/ScaLAPACK">Scalable LAPACK (SCALAPACK)</a>, and <a href="http://en.wikipedia.org/wiki/FFTW">Fastest Fourier Transform in the West (FFTW)</a>.</p> <h2 id="external-libraries">External Libraries</h2> <p>There are several repositories or development teams which provide external libraries. For example is <a href="http://netlib.org/">Netlib</a> which provides <a href="http://netlib.org/blas/">BLAS</a>, <a href="http://netlib.org/lapack/">LAPACK</a>, and <a href="http://netlib.org/scalapack/">SCALAPACK</a>. But, for machines with Intel processor, maybe the best external libraries out there is <a href="http://software.intel.com/en-us/intel-mkl">Intel® Math Kernel Library</a> which has a non-commercial version as standalone or included in Intel® Parallel Studio XE 2013 for Linux that can be downloaded in <a href="http://software.intel.com/en-us/non-commercial-software-development">Intel Non-Commercial Software Development</a>. Intel® Math Kernel Library provides BLAS, LAPACK, SCALAPACK, and even FFTW interfaces.</p>