Speaker
Description
VASP software (Vienna ab-initio simulation package) is one of the widely used Density Functional Theory implementations to predict and design materials properties. As such, it is present almost on all supercomputers and it is also a numerical code that heavily uses computational resources. On new architectures, however, the default compilations of VASP are often sub optimal, resulting in an inefficient use of computational resources. The parallel efficiency of the code also depends on correct choice of some code parameters. In this presentation I will address the problem of tuning the performance of the latest version of VASP code by optimal choice of compilers, compilers options, numerical libraries and provide some guide for correct choice of the program parameters.
