MPP extension for Unix/Linux/Intel Mac OS X

Overview

CRYSTAL with its massive parallel (MPP) extension is one of the few software products able to address cutting-edge research projects on HPC architectures. MPPcrystal has been designed to work efficiently on thousands of processors. It can treat very large unit cell systems with large memory requirements, as matrices in the reciprocal space are fully distributed over the processors. An excellent scalibility in terms of both speed-up and memory usage has been obtained up to more than 8000 processors. (read more)

Note: for the current release, MPPcrystal does not implement:

• IR and Raman intensities calculation;
• coupled perturbed CPHF/CPKS scheme;
• calculation of piezoelectric and photoelastic tensors

The massive parallel version (distributed memory) of CRYSTAL23 is only supplied as object files Unix/Linux/MacOSX for a number of supported architectures.

We kindly acknowledge Jorge Garza-Olguin for his invaluable help in testing and documenting the compilation of parallel executables from object files.