MPPcrystal Features and Projects


MPPcrystal is the CRYSTAL extension that allows to reach an improved scaling in parallel execution on supercomputing resources for very large systems.

MPPcrystal has been designed to compute the total energy and wave function of large unit cell systems with large memory requirements, as matrices in the reciprocal space are fully distributed  over the processors.

As you can see in the following charts, an excellent scalability can be obtained when running jobs on approximately NBF/50 cores, where NBF is the number of basis functions.

MPPcrystal benefits

  • Matrix diagonalization is well balanced because many processors are involved in the diagonalization of one matrix.
  • Memory requirement per processor decreases with the number of processors because data are distributed to processors.
  • I/O is limited to reading the user’s input deck and writing the output files with the results of a job.

Such features make it particularly suitable to be run on High Performance Supercomputing facilities, but it can also be run on small-to-medium size clusters.


The excellent performance of MPPcrystal allows users to successfully compete to access high supercomputing resources within international projects.

For instance, MPPcrystal has been recently used in large scale projects granted with millions of CPU hours within the PRACE initiative. PRACE (Partnership for Advanced Computing in Europe) provides a persistent world-class High Performance Computing service for scientists and researchers from academia and industry.

Here is the list of granted PRACE projects:

Mesoporous silica for drug delivery: a quantum mechanical simulation
Project leader: Piero Ugliengo, Università di Torino - Dip. Chimica, Italy
Resource awarded: 20000000 core hours on SuperMUC (GCS@LRZ, Germany)

Ab initio modelling of the adsorption in giant Metal-Organic Frameworks: from small molecules to drugs
Project leader: Bartolomeo Civalleri; University of Torino, ITALY
Resource awarded: 40000000 core hours on SuperMUC (GCS@LRZ, Germany)

SAMC - Symmetry-Adapted Monte Carlo for ab initio modeling of disordered crystalline materials
Project leader: Philippe D'Arco, Université Pierre et Marie Curie, FR
Resource Awarded: 20000000 core hours on HERMIT (HRLS, Germany)

Towards a modeling of realistic quantum dots/graphene-based photovoltaic devices using DFT

Project Leader: Frédéric Labat, Chimie ParisTech, FR
Resource Awarded: 20000000 core hours on CURIE Thin Nodes (TN)

For further information:
CRYSTAL web site:
Crystal Solutions web site:
Contacts: [email protected]; [email protected]


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