Performance of the Periodic Program Crystal

Cost increases exponentially with the dimensionality of the system, following approximately the progression 1 2 8 30 from 0-D to 3-D. In this simple case, even the bulk calculation takes only a few seconds on a small PC. 

Flowever, the MgO supercells are a favorable case for their high point symmetry, of which CRYSTAL takes full advantage. For example, the 

With an AMD Athlon 2.8-GHz single-processor computer, 1-GB RAM, 512-KB cache, EIDE disks. Compilation of the program source with release 4.2 of the Portland Group PGF90 compiler, with -01 -tp athlon options. 

MPP-CRYSTAL has been used recently for the calculation of the FIF total energy of a small structural protein that has been characterized by X-ray diffraction studies (0.52 A) to a very high precision crambin, which has P2j symmetry with two chains per unit cell, 46 aminoacidic residues per chain, and 1284 atoms per cell. 

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