Title :
Parallel FP-LAPW for distributed-memory machines
Author :
Dohmen, Renate ; Pichlmeier, Jakob ; Petersen, Max ; Wagner, Frank ; Scheffler, Matthias
Author_Institution :
Rechenzentrum Garching, Germany
Abstract :
To meet the high computing-power and memory requirements of applying the full-potential linearized augmented plane wave method to complex problems, the authors have parallelized the FP-LAPW code WIEN97 for distributed-memory machines. They then implemented the parallel code on a Cray T3E
Keywords :
APW calculations; Cray computers; chemistry computing; distributed memory systems; mathematics computing; parallel programming; Cray T3E; FP-LAPW code; WIEN97; computational chemistry; distributed memory machines; full-potential linearized augmented plane wave method; high computing-power; memory requirements; parallel code; Atomic measurements; Computer architecture; Concurrent computing; Distributed computing; Electrons; Graphics; Magnetic cores; Silicon; Tin; Wave functions;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/5992.931900
