In the paper the application porting process developed for the DL_POLY package, using the P-GRADE Grid Portal tool available in COMPCHEM, is described. For this purpose a new workflow stategy to perform long run calculations has been designed and a set of visualization tools has been implemented.
A fault tolerant workflow for CPU demanding calculations
COSTANTINI, ALESSANDRO;GERVASI, Osvaldo;LAGANA', Antonio
2011
Abstract
In the paper the application porting process developed for the DL_POLY package, using the P-GRADE Grid Portal tool available in COMPCHEM, is described. For this purpose a new workflow stategy to perform long run calculations has been designed and a set of visualization tools has been implemented.File in questo prodotto:
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