IFIBA 22255
INSTITUTO DE FISICA DE BUENOS AIRES
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
A System for Load Balancing of Local Minimization and Energy Calculations in Crystal Structure Prediction Simulations
Autor/es:
ALBERT M. LUND; GABRIEL I. PAGOLA; ANITA M. ORENDT; MARTA B. FERRARO; JULIO C. FACELLI
Lugar:
ST. Louis
Reunión:
Workshop; XSDE; 2015
Institución organizadora:
XSDE
Resumen:
MGAC2: A System for Load Balancing of Local Minimization and Energy Calculations in Crystal Structure Prediction Simulations. Anew version of the Modified Genetic Algorithm for Crystals ispresented. Itwas determined that the genetic algorithm in use had never beenthoroughly refined because of the low computational cost of usingCHARMM as a fitness evaluator. Severalchanges to the design and use of genetic operators are outlined, anda number of technical changes are discussed. Finally, a variablepopulation size strategy for steady state genetic algorithms thatwill allow for much better scalability and use of computationresources is presented. Itwas determined that the genetic algorithm in use had never beenthoroughly refined because of the low computational cost of usingCHARMM as a fitness evaluator.
