Optimizing Parallel Electronic Structure Calculations Through Customized Software Environment Study of GPAW on Small HPC Clusters

STEFAN GABRIEL SORIGA1, PETRICA IANCU1*, ISABELA COSTINELA MAN2,3, GEORGE MARTON1, VALENTIN PLESU1 1University Politehnica of Bucharest, Centre for Technology Transfer in Process Industries (CTTPI), 1, Gh. Polizu Str., Bldg A, Room A056, 011061, Bucharest, Romania 2 Romanian Academy, ‘C.D. Nenitescu’, Center of Organic Chemistry, 202 Splaiul Independentei 060023, Bucharest, Romania 2 University of Bucharest, Faculty of Chemistry, 3-7 Polizu Str., 011061, Bucharest, Romania