Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.

Kaliman, Ilya A; Slipchenko, Lyudmila V.

Affiliation

Kaliman IA; Department of Chemistry, Purdue University, West Lafayette, Indiana, 47907.

J Comput Chem ; 36(2): 129-35, 2015 Jan 15.

Article in En | MEDLINE | ID: mdl-25394274

Key words

Effective Fragment Potential; Message Passing Interface; OpenMP; libefp; parallel

Full text: 1 Database: MEDLINE Language: En Year: 2015 Type: Article

Full text: 1 Database: MEDLINE Language: En Year: 2015 Type: Article