In:
Journal of Computational Chemistry, Wiley, Vol. 36, No. 2 ( 2015-01-15), p. 129-135
Abstract:
A new hybrid MPI/OpenMP parallelization scheme is introduced for the Effective Fragment Potential (EFP) method implemented in the libefp software library. The new implementation employs dynamic load balancing algorithm that uses a master/slave model. The software shows excellent parallel scaling up to several hundreds of CPU‐cores across multiple nodes. The code uses functions only from the well‐established MPI‐1 standard that simplifies portability of the library. This new parallel EFP implementation greatly expands the applicability of the EFP and QM/EFP methods by extending attainable time‐ and length‐scales. © 2014 Wiley Periodicals, Inc.
Type of Medium:
Online Resource
ISSN:
0192-8651
,
1096-987X
Language:
English
Publisher:
Wiley
Publication Date:
2015
detail.hit.zdb_id:
1479181-X