OPTIMA@HOME About GULP Application

[Newshound]

New application aimed at testing stability of the GULP code.GULP is a program for performing a variety of types of simulation on materials using boundary conditions of 0-D (molecules and clusters), 1-D (polymers), 2-D
(surfaces, slabs and grain boundaries), or 3D (periodic solids). Adaptation of this code for BOINC is a first step to implementation of the computational materials discovery methods to the distributed computing. More
specifically, USPEX evolutionary algorithm. This is an algorithm for crystal structure prediction, which is a problem of global optimization, i.e., finding the global minimum of the free energy of the crystal (per mole) with
respect to variations of the structure. Successful solution of this problem requires local optimization for each structure generated during prediction. GULP is one of the methods supported by USPEX. That is why we have
adapted it for BOINC and providing a test caclucation for it.
This is variable cell calculation of the crystal structure of magnesium aluminate (MgAl2O4) with 28 atoms per unit cell at 100 GPa pressure.


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